Mrv0541 05061310502D          

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M  END
> <DATABASE_ID>
CHEM032424

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O17/c1-30(39,11-43-12-31)9-19(34)44-10-18-21(35)23(37)24(38)29(46-18)47-28-26(41-3)22(36)20-15(33)8-16(45-25(20)27(28)42-4)13-5-6-14(32)17(7-13)40-2/h5-8,12,18,21,23-24,29,32,35-39H,9-11H2,1-4H3

> <INCHI_KEY>
CHERSZWRLITUDE-UHFFFAOYSA-N

> <FORMULA>
C30H34O17

> <MOLECULAR_WEIGHT>
666.5808

> <EXACT_MASS>
666.179599662

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
64.09603068658524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
-0.1308342273333314

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.761030766642874

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.058239465434978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2388592062561354

> <JCHEM_POLAR_SURFACE_AREA>
246.4299999999999

> <JCHEM_REFRACTIVITY>
155.26270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl 4-(formyloxy)-3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sudachiin C

> <CAS>
101339-35-9

$$$$