Mrv1652304282207422D          

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  3  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0060702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OC2=C(O)C(O)=C(C=C2)C(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O15/c1-15(33)44-14-25-29(42)30(43)31(47-26(39)11-5-17-4-9-21(36)23(38)13-17)32(46-25)45-24-10-6-18(27(40)28(24)41)19(34)7-2-16-3-8-20(35)22(37)12-16/h2-13,25,29-32,35-38,40-43H,14H2,1H3/b7-2+,11-5+/t25-,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
IBRTYDZLUQXQRB-LWMDQMDGSA-N

> <FORMULA>
C32H30O15

> <MOLECULAR_WEIGHT>
654.577

> <EXACT_MASS>
654.158470266

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.92936079862281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.6223160923333326

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.80238717132229

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.312415979204129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498326399392136

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999997

> <JCHEM_REFRACTIVITY>
161.60689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0060702

> <GENERIC_NAME>
3,4,2',3',4'-Pentahydroxychalcone 4'-O-(2''-O-caffeoyl-6''-O-acetylglucoside)

$$$$