Mrv2104 06072104352D          

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M  END
> <DATABASE_ID>
PHUB002054

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC1=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3(C)CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C=C(\C=C\C(=O)OC([H])([H])[H])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O13/c1-34-14-24(39)31-20(8-10-46-31)21(34)7-9-35-13-19(12-23(38)32(34)35)36(44,16-35)17-48-33-30(43)29(42)28(41)26(49-33)15-47-25-11-18(3-5-22(25)37)4-6-27(40)45-2/h3-6,8,10-11,19,21,23,26,28-30,32-33,37-38,41-44H,7,9,12-17H2,1-2H3/b6-4+/t19-,21-,23+,26?,28?,29?,30?,32+,33?,34-,35+,36+/m1/s1

> <INCHI_KEY>
ZLDOZMNYMGWHLY-AFIFYKMBSA-N

> <FORMULA>
C36H44O13

> <MOLECULAR_WEIGHT>
684.735

> <EXACT_MASS>
684.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014464666658039927

> <JCHEM_AVERAGE_POLARIZABILITY>
71.57264733142098

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-3-{3-[(6-{[(1S,4S,12R,13R,14S,16S,17R)-14,17-dihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4-hydroxyphenyl}prop-2-enoate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.1816135786666662

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201220939503495

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.84135667145664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842403878944671

> <JCHEM_POLAR_SURFACE_AREA>
205.57999999999996

> <JCHEM_REFRACTIVITY>
171.20019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-3-{3-[(6-{[(1S,4S,12R,13R,14S,16S,17R)-14,17-dihydroxy-12-methyl-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-4-hydroxyphenyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$