Mrv0541 02241221532D          

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   -1.4434    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034704

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7-

> <INCHI_KEY>
PWGFIVDGCMQGCD-CCMQFXHASA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.123143330551486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.0910205716666654

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.65118780206878

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.014330468075613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125575544774499

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.44430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10,11-Trihydroxyumbelliprenin

> <CAS>
146099-78-7

$$$$