Mrv0541 05061307322D          

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M  END
> <DATABASE_ID>
CHEM028164

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1(O)C(O)=C(C(CC(O)=O)C2=CC=C(O)C=C2)C(O)=C(C(=O)\C=C\C2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-33,37-41,43H,11-12H2,(H,35,36)/b10-3+

> <INCHI_KEY>
CCEKPTFNQKNHKZ-XCVCLJGOSA-N

> <FORMULA>
C30H30O14

> <MOLECULAR_WEIGHT>
614.5508

> <EXACT_MASS>
614.163555668

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72622967618837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-3-{2,3,6-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,5-dien-1-yl}propanoic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.6346215316666663

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.7904706410841813

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.213206546904593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6467944379096418

> <JCHEM_POLAR_SURFACE_AREA>
262.73999999999995

> <JCHEM_REFRACTIVITY>
151.9359000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
safflomin C

> <JCHEM_VEBER_RULE>
0

> <NAME>
Safflomin C

> <CAS>
126093-98-9

$$$$