Mrv1533004241502342D          

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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0250392

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=CC=C1CCC(C1=CC=C(O)C=C1)C1=CC(CCC(=O)C2=CC=C(O)C=C2)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H30O7/c1-38-31-17-25(34)13-6-21(31)7-14-26(19-2-9-23(32)10-3-19)27-16-22(29(36)18-30(27)37)8-15-28(35)20-4-11-24(33)12-5-20/h2-6,9-13,16-18,26,32-34,36-37H,7-8,14-15H2,1H3

> <INCHI_KEY>
SFIYEXDIBBOYMW-UHFFFAOYSA-N

> <FORMULA>
C31H30O7

> <MOLECULAR_WEIGHT>
514.574

> <EXACT_MASS>
514.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09658608529699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.536058371333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.182659302907199

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.759084992608139

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834710523159187

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
145.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,4-dihydroxy-5-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]phenyl}-1-(4-hydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0250392

> <GENERIC_NAME>
Cochinchinenin

$$$$