Mrv0541 05061312252D          

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M  END
> <DATABASE_ID>
CHEM034285

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=CC(OC3OC(CO)C(O)C(O)C3OC(=O)\C=C/C3=CC=C(O)C=C3)=C(OC)C(OC)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O15/c1-41-20-11-22-21(45-15-46-22)10-18(20)19-14-44-23-12-24(31(42-2)32(43-3)27(23)28(19)38)47-34-33(30(40)29(39)25(13-35)48-34)49-26(37)9-6-16-4-7-17(36)8-5-16/h4-12,14,25,29-30,33-36,39-40H,13,15H2,1-3H3/b9-6-

> <INCHI_KEY>
MRZUIFKFQDDCQC-TWGQIWQCSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.6089

> <EXACT_MASS>
680.174120354

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
68.51344150359266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.646480006666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.695089229493703

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398348274609779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093002711879

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999994

> <JCHEM_REFRACTIVITY>
166.57060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,6-dimethoxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2Z)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxy-2',5,6-trimethoxy-4',5'-methylenedioxyisoflavone 7-(2-p-coumaroylglucoside)

> <CAS>
158591-66-3

$$$$