Mrv0541 02241218222D          

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M  END
> <DATABASE_ID>
CHEM023677

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(O)C(=CC=C1O)C(=O)C1C(CC(C)=CC1C1=C(O)C=C(C=C1O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3

> <INCHI_KEY>
SEHVRKPXIDOTRX-UHFFFAOYSA-N

> <FORMULA>
C39H36O9

> <MOLECULAR_WEIGHT>
648.6977

> <EXACT_MASS>
648.23593275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
69.43343878613425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
8.347440939333334

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.441827052303006

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.606368336098168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9631911196952165

> <JCHEM_POLAR_SURFACE_AREA>
171.82

> <JCHEM_REFRACTIVITY>
184.31270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl}-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chalcomoracin

> <CAS>
76472-89-4

$$$$