Mrv0541 05061312342D          

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    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034436

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C/CO)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,21,24-25H,9H2,1-6H3/b8-7-

> <INCHI_KEY>
QHYPOKHWZKVCEW-FPLPWBNLSA-N

> <FORMULA>
C23H30O8

> <MOLECULAR_WEIGHT>
434.4795

> <EXACT_MASS>
434.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.415150571847036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(4-{[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.3804973279999997

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.625044696457099

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.377160733916241

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264896038415134

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
116.96559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(4-{[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxy}-3,5-dimethoxyphenyl)prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Myristicanol A

> <CAS>
114892-44-3

$$$$