5281613
  Mrv0541 02271202012D          

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M  END
> <DATABASE_ID>
DB08995

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
GZSOSUNBTXMUFQ-YFAPSIMESA-N

> <FORMULA>
C28H32O15

> <MOLECULAR_WEIGHT>
608.5447

> <EXACT_MASS>
608.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.33077835963543545

> <JCHEM_AVERAGE_POLARIZABILITY>
58.9324761551109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.44297590433333345

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.548643089597583

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.311649827960178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
142.39109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08995

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Diosmin

> <SYNONYMS>
3',5,7-trihydroxy-4'-methoxyflavone 7-rhamnoglucoside; 3',5,7-trihydroxy-4'-methoxyflavone-7-rutinoside; diosmetin 7-neohesperidoside; Diosmetin 7-O-rutinoside; Diosmin; Diosmina; Diosmine; Diosminum

> <PRODUCTS>
Analpram Advanced; Vasculera

> <INTERNATIONAL_BRANDS>
Barosmin; Dalfon; Detralex; Diosven; Dioven; Diovenor; Flebosmil; Flebosten; Insuven; Litosmil; Ven-Detrex; Venosmine

$$$$