Mrv0541 02241211552D          

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M  END
> <DATABASE_ID>
CHEM031150

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2

> <INCHI_KEY>
JSBXKZFDEDBAQA-UHFFFAOYSA-N

> <FORMULA>
C37H30O18

> <MOLECULAR_WEIGHT>
762.6233

> <EXACT_MASS>
762.143214156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
71.78208196664816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.093218254

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.658201308144317

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.975738640545408

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352822994

> <JCHEM_POLAR_SURFACE_AREA>
327.98

> <JCHEM_REFRACTIVITY>
186.23450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prodelphinidin B2 3'-gallate

> <CAS>
86588-88-7

> <SYNONYMS>
Prodelphinidin B4 3'-gallate

$$$$