Mrv0541 05061309072D          

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M  END
> <DATABASE_ID>
CHEM030125

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(OC1OC(CO)C(O)C(O)C1O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O14/c1-15(2)4-8-19-21(44-32-29(40)27(38)25(36)23(13-34)46-32)11-6-16-5-10-20(43-31(16)19)18-9-7-17(42-3)12-22(18)45-33-30(41)28(39)26(37)24(14-35)47-33/h4,6-7,9,11-12,20,23-30,32-41H,5,8,10,13-14H2,1-3H3

> <INCHI_KEY>
OZZNZDSQQZCOEV-UHFFFAOYSA-N

> <FORMULA>
C33H44O14

> <MOLECULAR_WEIGHT>
664.6941

> <EXACT_MASS>
664.273106116

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.83677188202913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.5119008126666668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421298416331794

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899095664871643

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344904316

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999994

> <JCHEM_REFRACTIVITY>
163.67120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5-methoxy-2-[8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside

$$$$