Mrv1533004171517402D          

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M  END
> <DATABASE_ID>
FDB007223

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(O)C(OC2CC3=C(O)C=C(O)C=C3OC2C2=CC=C(O)C(O)=C2)(OC2=CC(O)=CC(O)=C12)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-14-7-19(35)16-11-25(28(41-23(16)9-14)12-1-3-17(33)20(36)5-12)43-30(13-2-4-18(34)21(37)6-13)29(40)27(39)26-22(38)8-15(32)10-24(26)42-30/h1-10,25,27-29,31-40H,11H2

> <INCHI_KEY>
HGVVOUNEGQIPMS-UHFFFAOYSA-N

> <FORMULA>
C30H26O13

> <MOLECULAR_WEIGHT>
594.525

> <EXACT_MASS>
594.137340897

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.25404241232627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.643237414333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.068989952059827

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.63804757793863

> <JCHEM_PKA_STRONGEST_BASIC>
-4.728418614261462

> <JCHEM_POLAR_SURFACE_AREA>
229.98999999999995

> <JCHEM_REFRACTIVITY>
147.1641

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4-dihydro-1-benzopyran-3,4,5,7-tetrol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007223

> <GENERIC_NAME>
Procyanidin

$$$$