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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:22:39 UTC

Update Date

2021-09-26 23:11:34 UTC

HMDB ID

HMDB0256110

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Panduratin A

Description

Nicolaioidesin A belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on Nicolaioidesin A. This compound has been identified in human blood as reported by (PMID: 31557052 ). Panduratin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Panduratin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161523112D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -4.2868   -2.4750    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
   -3.5724   -1.2375    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.3888    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END

HMDB0256110
     RDKit          3D
Panduratin A
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.3031   -0.7978   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -1.0958   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.6604   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    0.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.5025    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.2726    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.1645    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.6410    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3672    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.4664    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.9175    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.1391    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -2.5230    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.8286    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.7433    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -4.2427    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.2675   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.7199   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.3425   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.0825   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.3895   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8133   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    3.7586   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    5.0876   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    5.5099    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.5825    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.2523    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.5979   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.9904   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.9958   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -1.0237   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    0.2662   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -1.4309    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.3624    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.5388    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.9395    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.6869    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.8959    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.4588    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.3256    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.1333    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.1450    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.0983    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -4.4072    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -4.9545    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -4.4680    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -3.3945   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.9589   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.7182   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.6617   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    1.6822   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.4174   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.2511   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    3.4716   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    5.8431   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    6.5661    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    4.8772    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.5642    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.5430   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.6077   -2.3577 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  2  0
 30  3  1  0
 21 10  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END


  Mrv1533004161523112D          

 30 32  0  0  0  0            999 V2000
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    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
   -4.2868   -2.4750    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
   -3.5724   -1.2375    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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -2.3888    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256110

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3

> <INCHI_KEY>
LYDZCXVWCFJAKQ-UHFFFAOYSA-N

> <FORMULA>
C26H30O4

> <MOLECULAR_WEIGHT>
406.522

> <EXACT_MASS>
406.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14312283857947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-2-[3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
6.984021033666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.180647222637115

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.867994615521672

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661813560221305

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
121.88040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-2-[3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256110
     RDKit          3D
Panduratin A
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.3031   -0.7978   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -1.0958   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.6604   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    0.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.5025    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.2726    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.1645    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.6410    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3672    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.4664    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.9175    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.1391    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -2.5230    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.8286    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.7433    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -4.2427    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.2675   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.7199   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.3425   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.0825   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.3895   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8133   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    3.7586   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    5.0876   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    5.5099    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.5825    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.2523    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.5979   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.9904   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.9958   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -1.0237   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    0.2662   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -1.4309    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.3624    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.5388    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.9395    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.6869    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.8959    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.4588    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.3256    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.1333    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.1450    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.0983    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -4.4072    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -4.9545    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -4.4680    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -3.3945   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.9589   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.7182   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.6617   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    1.6822   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.4174   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.2511   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    3.4716   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    5.8431   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    6.5661    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    4.8772    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.5642    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.5430   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.6077   -2.3577 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 11 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  2  0
 30  3  1  0
 21 10  1  0
 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.866  -4.459   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   10   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17                                                            
CONECT   28    7   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    3                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0256110
HETATM    1  C1  UNL     1       7.303  -0.798  -0.715  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.054  -1.096  -1.310  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.852  -0.660  -0.796  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.780   0.104   0.346  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.546   0.502   0.801  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.554   1.273   1.961  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.342   0.165   0.151  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.104   0.641   0.707  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.289   1.367   1.790  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.288   0.466   0.296  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.818  -0.917   0.271  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.791  -1.139   1.459  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.281  -2.523   1.418  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.582  -2.829   1.292  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.587  -1.743   1.188  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.025  -4.243   1.256  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.597  -1.268  -0.930  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.684  -2.720  -1.396  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.198  -0.343  -1.653  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.104   1.082  -1.279  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.675   1.389  -0.811  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.714   2.813  -0.377  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.057   3.759  -1.016  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.040   5.088  -0.637  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.766   5.510   0.412  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.529   4.583   1.046  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.505   3.252   0.658  1.00  0.00           C  
HETATM   28  C25 UNL     1       2.422  -0.598  -0.988  1.00  0.00           C  
HETATM   29  O4  UNL     1       1.311  -0.990  -1.712  1.00  0.00           O  
HETATM   30  C26 UNL     1       3.681  -0.996  -1.439  1.00  0.00           C  
HETATM   31  H1  UNL     1       8.149  -1.024  -1.371  1.00  0.00           H  
HETATM   32  H2  UNL     1       7.349   0.266  -0.351  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.394  -1.431   0.191  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.700   0.362   0.843  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.365   1.539   2.457  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.905   0.939   1.203  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.015  -1.687   0.501  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.232  -0.896   2.404  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.663  -0.459   1.364  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.567  -3.326   1.506  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.288  -1.133   0.286  1.00  0.00           H  
HETATM   42  H12 UNL     1      -5.575  -2.145   0.966  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.605  -1.098   2.092  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.891  -4.407   1.959  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.227  -4.955   1.460  1.00  0.00           H  
HETATM   46  H16 UNL     1      -4.423  -4.468   0.240  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.120  -3.395  -0.776  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.756  -2.959  -1.426  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.355  -2.718  -2.468  1.00  0.00           H  
HETATM   50  H20 UNL     1      -2.769  -0.662  -2.538  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.241   1.682  -2.203  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.853   1.417  -0.560  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.025   1.251  -1.676  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.698   3.472  -1.837  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.636   5.843  -1.125  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.774   6.566   0.706  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.162   4.877   1.860  1.00  0.00           H  
HETATM   58  H28 UNL     1      -2.122   2.564   1.187  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.389  -1.543  -2.535  1.00  0.00           H  
HETATM   60  H30 UNL     1       3.696  -1.608  -2.358  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   34
CONECT    5    6    7    7
CONECT    6   35
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   21   36
CONECT   11   12   17   37
CONECT   12   13   38   39
CONECT   13   14   14   40
CONECT   14   15   16
CONECT   15   41   42   43
CONECT   16   44   45   46
CONECT   17   18   19   19
CONECT   18   47   48   49
CONECT   19   20   50
CONECT   20   21   51   52
CONECT   21   22   53
CONECT   22   23   23   27
CONECT   23   24   54
CONECT   24   25   25   55
CONECT   25   26   56
CONECT   26   27   27   57
CONECT   27   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   60
END

HMDB0256110
     RDKit          3D
Panduratin A
 60 62  0  0  0  0  0  0  0  0999 V2000
    7.3031   -0.7978   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537   -1.0958   -1.3100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -0.6604   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    0.1042    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    0.5025    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5539    1.2726    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.1645    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1038    0.6410    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3672    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.4664    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.9175    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.1391    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807   -2.5230    1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.8286    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -1.7433    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0248   -4.2427    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -1.2675   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.7199   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.3425   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    1.0825   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.3895   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    2.8133   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    3.7586   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396    5.0876   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    5.5099    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287    4.5825    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    3.2523    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -0.5979   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -0.9904   -1.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -0.9958   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486   -1.0237   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485    0.2662   -0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3942   -1.4309    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997    0.3624    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    1.5388    2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.9395    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -1.6869    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.8959    2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.4588    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670   -3.3256    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.1333    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753   -2.1450    0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051   -1.0983    2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8910   -4.4072    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2267   -4.9545    1.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -4.4680    0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -3.3945   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561   -2.9589   -1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -2.7182   -2.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -0.6617   -2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    1.6822   -2.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.4174   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    1.2511   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    3.4716   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362    5.8431   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    6.5661    0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    4.8772    1.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    2.5642    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -1.5430   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -1.6077   -2.3577 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
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  5  7  2  0
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  7 28  1  0
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 27 22  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
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 18 47  1  0
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 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
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 25 56  1  0
 26 57  1  0
 27 58  1  0
 29 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₀O₄

Average Molecular Weight

406.522

Monoisotopic Molecular Weight

406.214409446

IUPAC Name

5-methoxy-2-[3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzene-1,3-diol

Traditional Name

5-methoxy-2-[3-methyl-2-(3-methylbut-2-en-1-yl)-6-phenylcyclohex-3-ene-1-carbonyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C26H30O4/c1-16(2)10-12-20-17(3)11-13-21(18-8-6-5-7-9-18)24(20)26(29)25-22(27)14-19(30-4)15-23(25)28/h5-11,14-15,20-21,24,27-28H,12-13H2,1-4H3

InChI Key

LYDZCXVWCFJAKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Alkyl-phenylketone
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Aromatic monoterpenoid
Phenylketone
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	5.39	ALOGPS
logP	6.98	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.88 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.32	30932474
DeepCCS	[M-H]-	196.962	30932474
DeepCCS	[M-2H]-	230.451	30932474
DeepCCS	[M+Na]+	205.68	30932474
AllCCS	[M+H]+	201.4	32859911
AllCCS	[M+H-H2O]+	198.8	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.4	32859911
AllCCS	[M-H]-	203.7	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	203.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Panduratin A	COC1=CC(O)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O)=C1	3997.3	Standard polar	33892256
Panduratin A	COC1=CC(O)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O)=C1	3017.7	Standard non polar	33892256
Panduratin A	COC1=CC(O)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O)=C1	3069.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Panduratin A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3250.3	Semi standard non polar	33892256
Panduratin A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3045.0	Standard non polar	33892256
Panduratin A,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C)=C1	3700.8	Standard polar	33892256
Panduratin A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3682.6	Semi standard non polar	33892256
Panduratin A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3481.8	Standard non polar	33892256
Panduratin A,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)C2C(CC=C(C)C)C(C)=CCC2C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3865.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Panduratin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-014u-5925000000-055e94abe2868cc33346	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panduratin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panduratin A GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Panduratin A GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00014552

Chemspider ID

57495013

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91192388

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Panduratin A (HMDB0256110)

MOL for HMDB0256110 (Panduratin A)

3D MOL for HMDB0256110 (Panduratin A)

3D SDF for HMDB0256110 (Panduratin A)

3D-SDF for HMDB0256110 (Panduratin A)

PDB for HMDB0256110 (Panduratin A)

3D PDB for HMDB0256110 (Panduratin A)

SMILES for HMDB0256110 (Panduratin A)

INCHI for HMDB0256110 (Panduratin A)

Structure for HMDB0256110 (Panduratin A)

3D Structure for HMDB0256110 (Panduratin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra