Mrv0541 02241212322D          

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M  END
> <DATABASE_ID>
T3D3693

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=C(C(=O)C2=C(O)C3=C(CC(C)OC3=O)C=C2C1=O)C1=C(OC)C(=O)C2=CC3=C(C(=O)OC(C)C3)C(O)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O12/c1-9-5-11-7-13-17(23(33)15(11)29(37)41-9)25(35)19(27(39-3)21(13)31)20-26(36)18-14(22(32)28(20)40-4)8-12-6-10(2)42-30(38)16(12)24(18)34/h7-10,33-34H,5-6H2,1-4H3

> <INCHI_KEY>
WICHONPZVIYWIJ-UHFFFAOYSA-N

> <FORMULA>
C30H22O12

> <MOLECULAR_WEIGHT>
574.4885

> <EXACT_MASS>
574.111126168

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
57.06414153705741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-8-{10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-1H,3H,4H,6H,9H-naphtho[2,3-c]pyran-8-yl}-7-methoxy-3-methyl-1H,3H,4H,6H,9H-naphtho[2,3-c]pyran-1,6,9-trione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
4.1279634099999996

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.480894253858972

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87880537755783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.193697185580163

> <JCHEM_POLAR_SURFACE_AREA>
179.79999999999998

> <JCHEM_REFRACTIVITY>
146.98279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-8-{10-hydroxy-7-methoxy-3-methyl-1,6,9-trioxo-3H,4H-naphtho[2,3-c]pyran-8-yl}-7-methoxy-3-methyl-3H,4H-naphtho[2,3-c]pyran-1,6,9-trione

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3693

> <NAME>
Xanthomegnin

> <CAS>
1685-91-2

> <SYNONYMS>
Xanthomegnine

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Fungal Toxin; Natural Compound

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