Mrv0541 02241208022D          

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M  END
> <DATABASE_ID>
CHEM030980

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O16/c1-10-21(33)24(36)26(38)28(41-10)45-27-25(37)23(35)19(9-30)44-29(27)42-12-6-13(31)20-14(32)8-15(43-16(20)7-12)11-4-17(39-2)22(34)18(5-11)40-3/h4-8,10,19,21,23-31,33-38H,9H2,1-3H3

> <INCHI_KEY>
AIBMPOJXBGZIPQ-UHFFFAOYSA-N

> <FORMULA>
C29H34O16

> <MOLECULAR_WEIGHT>
638.5707

> <EXACT_MASS>
638.18468504

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
62.98784708112985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.6006471699999987

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.875673246065025

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.265695143912508

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925693394505

> <JCHEM_POLAR_SURFACE_AREA>
243.51999999999995

> <JCHEM_REFRACTIVITY>
148.85429999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tricin 7-neohesperidoside

> <CAS>
53766-40-8

$$$$