Mrv0541 02241221532D          

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   -2.8552   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4223   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1374    0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1374    2.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034710

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3OC3OC(CO)C(O)C(O)C3O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O10/c1-7-2-9-14(11(24)3-7)18(27)15-10(16(9)25)4-8(23)5-12(15)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

> <INCHI_KEY>
HSWIRQIYASIOBE-UHFFFAOYSA-N

> <FORMULA>
C21H20O10

> <MOLECULAR_WEIGHT>
432.3775

> <EXACT_MASS>
432.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.9077005083107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dihydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9033634056666668

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546558085044591

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.278785948466688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346280806

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
104.27929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dihydroxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Emodin 8-glucoside

> <CAS>
23313-21-5

$$$$