Mrv0541 05061310242D          

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M  END
> <DATABASE_ID>
CHEM031702

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CC1=C(O)C=C(O)C=C1O)C(C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1OC(C(O)C2)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H28O12/c31-14-7-19(34)15(20(35)8-14)9-24(39)27(12-1-3-17(32)22(37)5-12)28-25(40)11-21(36)16-10-26(41)29(42-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24,26-27,29,31-41H,9-10H2

> <INCHI_KEY>
AAOPKIFUFWCDQZ-UHFFFAOYSA-N

> <FORMULA>
C30H28O12

> <MOLECULAR_WEIGHT>
580.5361

> <EXACT_MASS>
580.15807636

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.056765864544204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
3.3702700359999995

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.195085276647141

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7545455759857

> <JCHEM_PKA_STRONGEST_BASIC>
-5.171413906479295

> <JCHEM_POLAR_SURFACE_AREA>
231.75999999999996

> <JCHEM_REFRACTIVITY>
149.07950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-8-[1-(3,4-dihydroxyphenyl)-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gambiriin A1

> <CAS>
76250-49-2

$$$$