Mrv1909 11252021352D          

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M  END
> <DATABASE_ID>
DB15943

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(\C=C\C(=O)C2=C(OC)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=C2O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
FDHNLHLOJLLXDH-JIYHLSBYSA-N

> <FORMULA>
C29H36O15

> <MOLECULAR_WEIGHT>
624.592

> <EXACT_MASS>
624.205420459

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.423077686890417

> <JCHEM_AVERAGE_POLARIZABILITY>
62.15732062154894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(2-hydroxy-6-methoxy-4-{[(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}phenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
0.32229304033333317

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.827914085857783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.137381857237475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182351683661

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
148.76010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fimasartan potassium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15943

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hesperidin methylchalcone

> <SYNONYMS>
Hesperidin methyl chalcone

$$$$