Mrv2304 07182320132D          

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M  END
> <DATABASE_ID>
DB17111

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(C)=C3CC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)[C@H]2CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO3/c1-10-5-6-12-13(9-18(3)4)16(19)21-15(12)14-11(10)7-8-17(14,2)20/h12-15,20H,5-9H2,1-4H3/t12-,13-,14-,15-,17+/m0/s1

> <INCHI_KEY>
ZPBIJIIQXPRJSS-WNZSCWOMSA-N

> <FORMULA>
C17H27NO3

> <MOLECULAR_WEIGHT>
293.407

> <EXACT_MASS>
293.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0010882542103305

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50992327097679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-2H,3H,3aH,4H,5H,7H,8H,9H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_LOGP>
1.2560259786666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62507182571925

> <JCHEM_PKA_STRONGEST_BASIC>
9.257407833544342

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.35819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,9R,9aS,9bS)-3-[(dimethylamino)methyl]-9-hydroxy-6,9-dimethyl-3H,3aH,4H,5H,7H,8H,9aH,9bH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17111

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dimethylaminomicheliolide

> <SYNONYMS>
11.BETA.,13-DIHYDRO-13-(DIMETHYLAMINO)MICHELIOLIDE; AZULENO(4,5-B)FURAN-2(3H)-ONE, 3-((DIMETHYLAMINO)METHYL)-3A,4,5,7,8,9,9A,9B-OCTAHYDRO-9-HYDROXY-6,9-DIMETHYL-, (3R,3AS,9R,9AS,9BS)-

> <SALTS>
Dimethylaminomicheliolide fumarate

$$$$