Summary

IMPPAT Phytochemical identifier: IMPHY010985

Phytochemical name: (1S,2S,3S,5S,8R,9S,10R,11S,12S)-3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid

Synonymous chemical names:
gibberellin a35, gibberellin-a-35

External chemical identifiers:
CID:21596345, ZINC:ZINC000197469300

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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@@H](C5)C[C@@H]4O)CC[C@@H]([C@@]2(C)C(=O)O3)O

InChI:
InChI=1S/C19H24O6/c1-8-6-18-7-9(8)5-10(20)13(18)19-4-3-11(21)17(2,16(24)25-19)14(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12-,13-,14-,17-,18-,19-/m1/s1

InChIKey:
NYLKJADFYRJQOI-DMQYUYNFSA-N

DeepSMILES:
OC=O)[C@H][C@H][C@][C@H][C@@]5CC=C)[C@@H]C5)C[C@@H]7O))))))))CC[C@@H][C@@]6C)C=O)O7)))O

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

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Molecular scaffolds

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

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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: 3.266

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Chemical structure download