FOK
  Mrv0541 02231216182D          

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   -0.9188    0.1261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9188    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7312    1.5551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5562    0.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3661   -1.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02587

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1

> <INCHI_KEY>
OHCQJHSOBUTRHG-KGGHGJDLSA-N

> <FORMULA>
C22H34O7

> <MOLECULAR_WEIGHT>
410.5012

> <EXACT_MASS>
410.230453442

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.738751014595678e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.3167268662107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-dodecahydro-1H-naphtho[2,1-b]pyran-5-yl acetate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.3561156043333333

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.75077880199359

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.565563566057115

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791749004319144

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
104.46809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02587

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01467

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Colforsin

> <SYNONYMS>
7β-acetoxy-8,13-epoxy-1α,6β,9α-trihydroxylabd-14-en-11-one; Coleonolk; Colforsin; colforsina; colforsine; colforsinum; Forskolin

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