Mrv2104 06072104352D          

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M  END
> <DATABASE_ID>
PHUB002059

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CCC[C@@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)C1=CC[C@@]13CC(CCC21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-32-13-3-14-33(2,24(32)12-15-34-16-21(7-10-25(32)34)35(43,18-34)19-37)31(42)46-30-29(28(41)27(40)23(17-36)44-30)45-26(39)11-6-20-4-8-22(38)9-5-20/h4-6,8-9,11-12,21,23,25,27-30,36-38,40-41,43H,3,7,10,13-19H2,1-2H3/b11-6+/t21?,23-,25?,27-,28+,29-,30+,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
XQHWFSQHOPUSQQ-JKXMCDIQSA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003983326249433655

> <JCHEM_AVERAGE_POLARIZABILITY>
66.30575608061628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (1S,5R,9S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.8500372053333325

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652705196421907

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398325774779707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810943291388607

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
165.64169999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl (1S,5R,9S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-3-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$