Mrv0541 05061308082D
30 33 0 0 0 0 999 V2000
2.0454 0.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 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
7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 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
6.4302 1.2375 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
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 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
5.0013 -0.4125 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
5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 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
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 2 0 0 0 0
10 7 1 0 0 0 0
11 9 2 0 0 0 0
12 9 1 0 0 0 0
13 11 1 0 0 0 0
15 10 2 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
16 14 1 0 0 0 0
17 10 1 0 0 0 0
18 12 2 0 0 0 0
19 13 2 0 0 0 0
19 18 1 0 0 0 0
20 14 2 0 0 0 0
21 17 2 0 0 0 0
21 20 1 0 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 8 1 0 0 0 0
23 15 1 0 0 0 0
24 16 2 0 0 0 0
25 3 1 0 0 0 0
25 11 1 0 0 0 0
26 4 1 0 0 0 0
26 12 1 0 0 0 0
27 5 1 0 0 0 0
27 18 1 0 0 0 0
28 6 1 0 0 0 0
28 21 1 0 0 0 0
29 19 1 0 0 0 0
29 20 1 0 0 0 0
30 17 1 0 0 0 0
30 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0034935
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(OC)=C(OC)C2=C1C(=O)C1=C(O2)C(OC)=C2OC(C)(C)C=CC2=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O8/c1-22(2)8-7-10-15(23)14-16(24)13-11(25-3)9-12(26-4)18(27-5)19(13)29-20(14)21(28-6)17(10)30-22/h7-9,23H,1-6H3
> <INCHI_KEY>
UGQGBKCQHMQDQW-UHFFFAOYSA-N
> <FORMULA>
C22H22O8
> <MOLECULAR_WEIGHT>
414.4053
> <EXACT_MASS>
414.13146768
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
42.863588584426886
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one
> <ALOGPS_LOGP>
3.30
> <JCHEM_LOGP>
3.576013238
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.940661145070422
> <JCHEM_PKA_STRONGEST_BASIC>
-4.228081830217893
> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002
> <JCHEM_REFRACTIVITY>
109.04339999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.92e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7,9,10,12-tetramethoxy-2,2-dimethyl-1,11-dioxatetracen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$