Mrv0541 02241220542D          

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   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023860

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C(O)CC\C(C)=C\CC1=C(O)C=CC(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+

> <INCHI_KEY>
NCHZAFAGBAEJJJ-BAYITLGHSA-N

> <FORMULA>
C25H28O5

> <MOLECULAR_WEIGHT>
408.4868

> <EXACT_MASS>
408.193674006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.12251734448323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-{2,4-dihydroxy-3-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]phenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.845033221666666

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.67974957038488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.572952633817872

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4433255481026226

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
121.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoangelol B

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthoangelol B

> <CAS>
132998-81-3

$$$$