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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:51 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040605

Secondary Accession Numbers

HMDB40605

Metabolite Identification

Common Name

Kanzonol J

Description

Kanzonol J belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Kanzonol J is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, kanzonol J has been detected, but not quantified in, herbs and spices. This could make kanzonol J a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061311582D          

 31 35  0  0  0  0            999 V2000
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
M  END

HMDB0040605
     RDKit          3D
Kanzonol J
 61 65  0  0  0  0  0  0  0  0999 V2000
    0.6626   -0.6044   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.0004   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3219   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.6650    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.3745    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    1.0596    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0757    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.6007   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.6524   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.8138   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -0.7301   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.4876   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -1.2567    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.2736    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    2.3629    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.7390    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.4584    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.7306    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.9991    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    3.2412    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.2123    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.4218    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    0.9396    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.7021    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.5610    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.6807    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -2.2957   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -2.6799    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -1.3862    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.1905    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.9743   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.6234   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.4261   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.3595   -3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5660    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -2.6056   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.4622   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.9602   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.7737   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.3161   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    0.8305   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.2945   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3884   -0.4939    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402   -2.2411    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309   -1.3158   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.1588    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    3.4836    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.7024    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.8361    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293    4.2575    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    3.3305    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -3.3893   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.8559   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.0717   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.6518    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -2.4528    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -3.7221    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -2.2446    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -0.0590    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0103   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.6748   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 17 31  1  0
  8  3  1  0
 24 18  1  0
 31  4  1  0
 14  7  1  0
 30 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
M  END


  Mrv0541 05061311582D          

 31 35  0  0  0  0            999 V2000
    5.5316    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  2  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 11  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 23  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040605

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O5/c1-25(2)11-9-18-22(30-25)13-21-19(23(18)28-5)12-15(14-29-21)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-8,10,13,15,27H,9,11-12,14H2,1-5H3

> <INCHI_KEY>
POHNDGZXXXCXFF-UHFFFAOYSA-N

> <FORMULA>
C26H30O5

> <MOLECULAR_WEIGHT>
422.5134

> <EXACT_MASS>
422.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28443696060052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethyl-2H-chromen-5-ol

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.262132934

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62728263548383

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2726223082861035

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
121.26669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethylchromen-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040605
     RDKit          3D
Kanzonol J
 61 65  0  0  0  0  0  0  0  0999 V2000
    0.6626   -0.6044   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.0004   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3219   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.6650    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.3745    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    1.0596    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0757    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.6007   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.6524   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.8138   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -0.7301   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.4876   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -1.2567    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.2736    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    2.3629    1.8215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915    2.7390    1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242    1.4584    1.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    1.7306    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.9991    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    3.2412    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.2123    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7447    2.4218    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8622    0.9396    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4840    0.7021    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.5610    0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992   -1.6807    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -2.2957   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -2.6799    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -1.3862    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.1905    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.9743   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.6234   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.4261   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.3595   -3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5660    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -2.6056   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.4622   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.9602   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.7737   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.3161   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    0.8305   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.2945   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3884   -0.4939    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402   -2.2411    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309   -1.3158   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.1588    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    3.4836    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.7024    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.8361    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293    4.2575    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    3.3305    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -3.3893   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.8559   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.0717   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.6518    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -2.4528    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -3.7221    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -2.2446    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -0.0590    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0103   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.6748   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  2  0
 17 31  1  0
  8  3  1  0
 24 18  1  0
 31  4  1  0
 14  7  1  0
 30 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 31 61  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.326   8.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.346   8.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.186  -3.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   28                                                            
CONECT    6    7   16                                                       
CONECT    7    6   20                                                       
CONECT    8   10   17                                                       
CONECT    9   11   18                                                       
CONECT   10    8   26                                                       
CONECT   11    9   25                                                       
CONECT   12   15   19                                                       
CONECT   13   21   22                                                       
CONECT   14   15   29                                                       
CONECT   15   12   14   16                                                  
CONECT   16    6   15   24                                                  
CONECT   17    8   20   24                                                  
CONECT   18    9   22   23                                                  
CONECT   19   12   21   23                                                  
CONECT   20    7   17   27                                                  
CONECT   21   13   19   29                                                  
CONECT   22   13   18   30                                                  
CONECT   23   18   19   28                                                  
CONECT   24   16   17   31                                                  
CONECT   25    1    2   11   30                                             
CONECT   26    3    4   10   31                                             
CONECT   27   20                                                            
CONECT   28    5   23                                                       
CONECT   29   14   21                                                       
CONECT   30   22   25                                                       
CONECT   31   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0040605
HETATM    1  C1  UNL     1       0.663  -0.604  -2.986  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.761  -1.000  -1.646  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.476  -0.322  -0.675  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.880   0.665   0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.557   1.374   1.070  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.884   1.060   1.284  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.530   0.076   0.550  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.817  -0.601  -0.419  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.431  -1.652  -1.233  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.898  -1.814  -1.093  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.628  -0.730  -0.389  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.890   0.488  -1.243  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.952  -1.257   0.094  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.855  -0.274   0.729  1.00  0.00           O  
HETATM   15  O3  UNL     1       0.941   2.363   1.821  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.392   2.739   1.524  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.124   1.458   1.137  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.585   1.731   1.069  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.102   2.999   1.221  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.477   3.241   1.153  1.00  0.00           C  
HETATM   21  C18 UNL     1      -5.366   2.212   0.930  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.745   2.422   0.856  1.00  0.00           O  
HETATM   23  C19 UNL     1      -4.862   0.940   0.776  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.484   0.702   0.845  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.007  -0.561   0.691  1.00  0.00           O  
HETATM   26  C21 UNL     1      -3.799  -1.681   0.460  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.388  -2.296  -0.884  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.513  -2.680   1.579  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.236  -1.386   0.395  1.00  0.00           C  
HETATM   30  C25 UNL     1      -5.741  -0.191   0.538  1.00  0.00           C  
HETATM   31  C26 UNL     1      -0.571   0.974  -0.184  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.408  -0.623  -3.304  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.028   0.426  -3.181  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.174  -1.359  -3.652  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.466   1.566   2.029  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.884  -2.606  -1.005  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.202  -1.462  -2.320  1.00  0.00           H  
HETATM   38  H7  UNL     1       5.394  -1.960  -2.091  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.087  -2.774  -0.529  1.00  0.00           H  
HETATM   40  H9  UNL     1       6.607   0.316  -2.046  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.887   0.831  -1.609  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.234   1.294  -0.549  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.388  -0.494   0.780  1.00  0.00           H  
HETATM   44  H13 UNL     1       6.840  -2.241   0.592  1.00  0.00           H  
HETATM   45  H14 UNL     1       7.631  -1.316  -0.780  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.828   3.159   2.455  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.460   3.484   0.708  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.858   0.702   1.903  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.419   3.836   1.398  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.829   4.257   1.280  1.00  0.00           H  
HETATM   51  H20 UNL     1      -7.162   3.331   0.962  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.547  -3.389  -0.884  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.009  -1.856  -1.686  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.328  -2.072  -1.119  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.258  -2.652   2.371  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.527  -2.453   2.045  1.00  0.00           H  
HETATM   57  H26 UNL     1      -3.477  -3.722   1.191  1.00  0.00           H  
HETATM   58  H27 UNL     1      -5.915  -2.245   0.213  1.00  0.00           H  
HETATM   59  H28 UNL     1      -6.812  -0.059   0.476  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.053   0.010  -0.429  1.00  0.00           H  
HETATM   61  H30 UNL     1      -0.702   1.675  -1.006  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   15
CONECT    6    7   35
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   13   14
CONECT   12   40   41   42
CONECT   13   43   44   45
CONECT   15   16
CONECT   16   17   46   47
CONECT   17   18   31   48
CONECT   18   19   19   24
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   30
CONECT   24   25
CONECT   25   26
CONECT   26   27   28   29
CONECT   27   52   53   54
CONECT   28   55   56   57
CONECT   29   30   30   58
CONECT   30   59
CONECT   31   60   61
END

HMDB0040605
     RDKit          3D
Kanzonol J
 61 65  0  0  0  0  0  0  0  0999 V2000
    0.6626   -0.6044   -2.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614   -1.0004   -1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -0.3219   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805    0.6650    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.3745    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    1.0596    1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0757    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -0.6007   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.6524   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -1.8138   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282   -0.7301   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8896    0.4876   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9518   -1.2567    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553   -0.2736    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5854    1.7306    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.9991    1.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    3.2412    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657    2.2123    0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4840    0.7021    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7992   -1.6807    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3876   -2.2957   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -2.6799    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363   -1.3862    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7412   -0.1905    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.9743   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4084   -0.6234   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    0.4261   -3.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -1.3595   -3.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    1.5660    2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -2.6056   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2017   -1.4622   -2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -1.9602   -2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.7737   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6071    0.3161   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873    0.8305   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2342    1.2945   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3884   -0.4939    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8402   -2.2411    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6309   -1.3158   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.1588    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    3.4836    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    0.7024    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.8361    1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293    4.2575    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1619    3.3305    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5471   -3.3893   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0090   -1.8559   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -2.0717   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584   -2.6518    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -2.4528    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770   -3.7221    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -2.2446    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8123   -0.0590    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0103   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.6748   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 31 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₅

Average Molecular Weight

422.5134

Monoisotopic Molecular Weight

422.20932407

IUPAC Name

8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethyl-2H-chromen-5-ol

Traditional Name

8-{9-methoxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8-trien-6-yl}-2,2-dimethylchromen-5-ol

CAS Registry Number

152511-47-2

SMILES

COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1

InChI Identifier

InChI=1S/C26H30O5/c1-25(2)11-9-18-22(30-25)13-21-19(23(18)28-5)12-15(14-29-21)16-6-7-20(27)17-8-10-26(3,4)31-24(16)17/h6-8,10,13,15,27H,9,11-12,14H2,1-5H3

InChI Key

POHNDGZXXXCXFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
5-methoxyisoflavonoid-skeleton
Isoflavanol
Isoflavan
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040605)

Cellular substructure

Membrane (HMDB: HMDB0040605)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040605)

Source

Exogenous

Food

Food (HMDB: HMDB0040605)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040605)

Not Available

Nutrient (HMDB: HMDB0040605)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	5.19	ALOGPS
logP	5.26	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	121.27 m³·mol⁻¹	ChemAxon
Polarizability	47.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.118	31661259
DarkChem	[M-H]-	199.061	31661259
DeepCCS	[M+H]+	207.69	30932474
DeepCCS	[M-H]-	205.332	30932474
DeepCCS	[M-2H]-	238.46	30932474
DeepCCS	[M+Na]+	213.784	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	206.8	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol J	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1	4285.5	Standard polar	33892256
Kanzonol J	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3330.9	Standard non polar	33892256
Kanzonol J	COC1=C2CC(COC2=CC2=C1CCC(C)(C)O2)C1=C2OC(C)(C)C=CC2=C(O)C=C1	3500.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kanzonol J,1TMS,isomer #1	COC1=C2CC(C3=CC=C(O[Si](C)(C)C)C4=C3OC(C)(C)C=C4)COC2=CC2=C1CCC(C)(C)O2	3153.1	Semi standard non polar	33892256
Kanzonol J,1TBDMS,isomer #1	COC1=C2CC(C3=CC=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C)(C)C=C4)COC2=CC2=C1CCC(C)(C)O2	3363.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol J GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0437900000-9209c14d170b9cd15d3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol J GC-MS (1 TMS) - 70eV, Positive	splash10-004i-1040900000-de912e2565470bc69c45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol J GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kanzonol J GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 10V, Positive-QTOF	splash10-00xr-2194500000-91a4a90024bf0fbac8aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 20V, Positive-QTOF	splash10-014i-1698200000-1ab038fea8371b805c94	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 40V, Positive-QTOF	splash10-00kk-4913100000-2d043bbdcdef8928c5c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 10V, Negative-QTOF	splash10-00di-0030900000-be95af30a5a2df465a23	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 20V, Negative-QTOF	splash10-01di-0559600000-2902cdd67bd4d0eadf70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 40V, Negative-QTOF	splash10-05r0-0947000000-19b0a434dfefdc494a74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 10V, Positive-QTOF	splash10-00di-0000900000-b443122f14709b86cf0d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 20V, Positive-QTOF	splash10-00di-0006900000-3de9a8105c18b89cee94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 40V, Positive-QTOF	splash10-05ur-1229300000-cfae96e16145ab8c2f5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 10V, Negative-QTOF	splash10-00di-0000900000-77b5198b79db9bad8b8e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 20V, Negative-QTOF	splash10-00di-0007900000-283a373da6d81aa93f41	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kanzonol J 40V, Negative-QTOF	splash10-016r-0229400000-062e77e5ea74ff4226fc	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020395

KNApSAcK ID

C00019336

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752862

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kanzonol J (HMDB0040605)

MOL for HMDB0040605 (Kanzonol J)

3D MOL for HMDB0040605 (Kanzonol J)

3D SDF for HMDB0040605 (Kanzonol J)

3D-SDF for HMDB0040605 (Kanzonol J)

PDB for HMDB0040605 (Kanzonol J)

3D PDB for HMDB0040605 (Kanzonol J)

SMILES for HMDB0040605 (Kanzonol J)

INCHI for HMDB0040605 (Kanzonol J)

Structure for HMDB0040605 (Kanzonol J)

3D Structure for HMDB0040605 (Kanzonol J)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra