Mrv0541 01241302032D          

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M  END
> <DATABASE_ID>
CHEM031332

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=O)C2=C3OC4=C(C(O)=CC5=C4C=CC(C)(C)O5)C(=O)C3=CC(C(C)=C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H20O7/c1-11(2)13-8-14-22(29)21-16(28)9-17-12(6-7-26(3,4)33-17)24(21)32-25(14)20-15(27)10-18(31-5)23(30)19(13)20/h6-10,28H,1H2,2-5H3

> <INCHI_KEY>
HYOUKKTWDGSFHB-UHFFFAOYSA-N

> <FORMULA>
C26H20O7

> <MOLECULAR_WEIGHT>
444.4328

> <EXACT_MASS>
444.120902994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5976278777044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-19-methoxy-7,7-dimethyl-16-(prop-1-en-2-yl)-2,8-dioxapentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁷,²²]docosa-1(22),3(12),4(9),5,10,14,16,19-octaene-13,18,21-trione

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.358036816333334

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.325356335492527

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.34996996538834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.597838704552317

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
124.0027

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artomunoxanthentrione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artomunoxanthentrione

> <CAS>
139921-73-6

$$$$