Mrv1652309022211032D          

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M  END
> <DATABASE_ID>
NP0152545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC=C(C(=O)\C=C\C3=CC=C(O)C(O)=C3)C(O)=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O13/c31-17-6-1-15(2-7-17)5-12-24(35)41-14-23-27(38)28(39)29(40)30(43-23)42-22-11-8-18(25(36)26(22)37)19(32)9-3-16-4-10-20(33)21(34)13-16/h1-13,23,27-31,33-34,36-40H,14H2/b9-3+,12-5+/t23-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
SJGXLSYEYLGFRT-SIAGYLGLSA-N

> <FORMULA>
C30H28O13

> <MOLECULAR_WEIGHT>
596.541

> <EXACT_MASS>
596.152990962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.59920839009621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.4847560036666665

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.864450719192686

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.314411562821349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110309802583

> <JCHEM_POLAR_SURFACE_AREA>
223.66999999999996

> <JCHEM_REFRACTIVITY>
150.47450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0152545

> <GENERIC_NAME>
[(2r,3s,4s,5r,6s)-6-{4-[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2e)-3-(4-hydroxyphenyl)prop-2-enoate

$$$$