Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001777

Phytochemical name: Gibberellic acid

Synonymous chemical names:
gibberellin a3, gibberellins, gibberellic acid (ga(3)), gibberellic acid, gibberellic acid (ga3), gibberellin, Gibberellin A3

External chemical identifiers:
CID:CID_6466, ChEMBL:CHEMBL1232952, ChEBI:CHEBI:28833, ZINC:ZINC000003860467, FDASRS:BU0A7MWB6L, SureChEMBL:SCHEMBL15577, MolPort-003-931-014

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Chemical structure information

SMILES:
OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O

InChI:
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

InChIKey:
IXORZMNAPKEEDV-OBDJNFEBSA-N

DeepSMILES:
OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@]C5)O)CC7)))))))C=C[C@@H][C@@]6C)C=O)O7)))O

Functional groups:
CC(=O)O, C=C(C)C, CO, CC=CC, COC(=O)C

Link to spectral information:
MSBNK-LCSB-LU044956, MSBNK-LCSB-LU044955, MSBNK-LCSB-LU044954, MSBNK-LCSB-LU044951, MSBNK-LCSB-LU044952, MSBNK-LCSB-LU044953

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1CCC2C12C=CCC(C(=O)O1)C2C3

Scaffold Graph/Node level:
CC1CC23CC1CCC2C12CCCC(C(O)O1)C2C3

Scaffold Graph level:
CC1CC23CC1CCC2C12CCCC(C(C)C1)C2C3

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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

NP-Likeness score: 3.652

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Chemical structure download