Mrv2304 04252419252D          

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    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18736

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
KQJSQWZMSAGSHN-JJWQIEBTSA-N

> <FORMULA>
C29H38O4

> <MOLECULAR_WEIGHT>
450.619

> <EXACT_MASS>
450.277009704

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006339678750748738

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4059244425094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,12bR,14aS,14bR)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_LOGP>
5.330473822333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.752589907083818

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.776638642631893

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4624791824385315

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
132.74609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
celastrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18736

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Celastrol

> <SYNONYMS>
24-nor-d:a-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-; 24,25,26-trinoroleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-9,13-dimethyl-2-oxo-, (9.beta.,13.alpha.,14.beta.,20.alpha.)-; Tripterin

$$$$