Mrv0541 05061310452D          

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M  END
> <DATABASE_ID>
CHEM032275

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CC1CC(C)(OC2=C1C=CC1=C2OC2=C(O)C=CC(O)=C2C1=O)\C=C\C1=CC(O)=C2C(=O)C3=C(OC2=C1O)C(O)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O10/c1-16(2)13-18-15-36(3,46-33-19(18)7-8-21-30(43)26-22(37)9-10-24(39)34(26)45-32(21)33)12-11-17-14-25(40)27-29(42)20-5-4-6-23(38)31(20)44-35(27)28(17)41/h4-14,18,37-41H,15H2,1-3H3/b12-11+

> <INCHI_KEY>
QSAFXQIKPWJREW-VAWYXSNFSA-N

> <FORMULA>
C36H28O10

> <MOLECULAR_WEIGHT>
620.6015

> <EXACT_MASS>
620.168247116

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7238050081324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxo-9H-xanthen-3-yl)ethenyl]-2,3,4,7-tetrahydro-1,12-dioxatetraphen-7-one

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
7.787322492333333

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.229631060204065

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.649621480900273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.391660087519228

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
170.2417

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,11-dihydroxy-2-methyl-4-(2-methylprop-1-en-1-yl)-2-[(E)-2-(1,4,5-trihydroxy-9-oxoxanthen-3-yl)ethenyl]-3,4-dihydro-1,12-dioxatetraphen-7-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Garcilivin B

$$$$