IMPPAT Phytochemical information: 
Gibberellin A29
Gibberellin A29
Summary

SMILES: O[C@H]1C[C@@]23OC(=O)[C@](C1)([C@H]3[C@@H]([C@@]13[C@H]2CC[C@](C3)(C(=C)C1)O)C(=O)O)C
InChI: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1
InChIKey: BKBYHSYZKIAJDA-WWSAFQOPSA-N
DeepSMILES: O[C@H]C[C@]OC=O)[C@]C7)[C@H]5[C@@H][C@][C@H]8CC[C@]C6)C=C)C7))O))))))C=O)O))))C
Scaffold Graph/Node/Bond level: C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3
Scaffold Graph/Node level: CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3
Scaffold Graph level: CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3
Functional groups: CO; COC(=O)C; C=C(C)C; CC(=O)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Diterpenoids
NP Classifier Class: Gibberellins
Synonymous chemical names:
Gibberellin A29, gibberellin a(ga29), Gibberellin GA29, gibberellin a29
External chemical identifiers:
CID:CID_14605548; ChEBI:CHEBI:28040; ZINC:ZINC000004097026
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Gibberellin A29
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 348.4
Log P RDKit 1.25
Topological polar surface area (Å2) RDKit 104.06
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 8
Stereochemical complexity RDKit 0.42
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 15
Shape complexity RDKit 0.79
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 4
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 4
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 5
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Gibberellin A29
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.49
Gibberellin A29
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.56
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -8.26
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes