Mrv0541 05061309152D          

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M  END
> <DATABASE_ID>
CHEM030298

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CC(C3=C(O1)C=C(O)C=C3)C13OC1(OC1=CC(=CC(O)=C1C3C2=O)C1=CC2=C(O1)C=C(O)C=C2)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3

> <INCHI_KEY>
MSVXRBNAPJJEDX-UHFFFAOYSA-N

> <FORMULA>
C34H24O10

> <MOLECULAR_WEIGHT>
592.5484

> <EXACT_MASS>
592.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
60.954507446211394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
5.914911516666667

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.526894030002467

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.740978781313211

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0339184693077588

> <JCHEM_POLAR_SURFACE_AREA>
162.35

> <JCHEM_REFRACTIVITY>
153.78950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.0²,⁴.0²,¹².0⁶,¹¹.0¹⁶,²¹]docosa-6,8,10,16(21),17,19-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mulberrofuran Q

> <CAS>
101383-35-1

$$$$