Mrv2104 06072104312D          

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M  END
> <DATABASE_ID>
PHUB001695

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
SBVBJPHMDABKJV-PGCJWIIOSA-N

> <FORMULA>
C32H46O16

> <MOLECULAR_WEIGHT>
686.704

> <EXACT_MASS>
686.278585401

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001402928679468689

> <JCHEM_AVERAGE_POLARIZABILITY>
69.17370903812959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.2088102086666646

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.550882187888375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.958288819175213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377298779328

> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995

> <JCHEM_REFRACTIVITY>
164.1136

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
secoisolariciresinol diglucoside

> <JCHEM_VEBER_RULE>
0

$$$$