Mrv1652309022222202D          

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M  END
> <DATABASE_ID>
NP0162018

> <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=C3)C(O)=C2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O12/c31-18-7-1-16(2-8-18)5-12-21(33)20-11-13-22(26(36)25(20)35)41-30-29(39)28(38)27(37)23(42-30)15-40-24(34)14-6-17-3-9-19(32)10-4-17/h1-14,23,27-32,35-39H,15H2/b12-5+,14-6+/t23-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
MXLIDYXKRCYRPL-SVQBVAIGSA-N

> <FORMULA>
C30H28O12

> <MOLECULAR_WEIGHT>
580.542

> <EXACT_MASS>
580.158076342

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
57.93609760198409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.7883213253333325

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.888190534686103

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.315110188700034

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110309802583

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
148.49360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0162018

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

$$$$