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Gibberellic acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Gibberellic acid
IUPAC Name: (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
Molecular Formula: C19H22O6
SMILES: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
Inchi: 1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Inchi Key: IXORZMNAPKEEDV-OBDJNFEBSA-N
Cas No: 77-06-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 0

Cross References

PubChem: 6466
Zinc: ZINC3860467
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 346.37
Mass (g/mol) 346.142
Molar Refractivity 86.87
Net Charge -1
HBD 3
HBA 6
Rt Bonds 1
Rings 5
TPSA 104.06
Hetero Atoms 6
Heavy Atoms 25
Aromatic Heavy Atoms 0
Melting Point (°C) 234
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.68
LogP 1.027
iLOGP 1.63
XLOGP3 0.24
WLOGP 1.03
MLOGP 1.66
ESOL Log S -2.07
ESOL Solubility (mg/ml) 2.93
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.99
Ali Solubility (mg/ml) 3.58
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 11.9
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.24
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.778
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.262
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0