Summary

IMPPAT Phytochemical identifier: IMPHY013282

Phytochemical name: Jatrophenone

Synonymous chemical names:
jatrophenone

External chemical identifiers:
CID:15923201

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H](C)C[C@H]2/C/1=C/[C@H](C)C(=O)C[C@H](/C=C/[C@H](C2=O)C)C(=C)C

InChI:
InChI=1S/C22H30O4/c1-12(2)17-8-7-13(3)21(25)18-10-15(5)22(26-16(6)23)19(18)9-14(4)20(24)11-17/h7-9,13-15,17-18,22H,1,10-11H2,2-6H3/b8-7+,19-9-/t13-,14+,15-,17+,18+,22+/m1/s1

InChIKey:
XSEUJTRCOWEKGS-WVOWMOBTSA-N

DeepSMILES:
CC=O)O[C@H][C@H]C)C[C@H]/C/5=C/[C@H]C)C=O)C[C@H]/C=C/[C@H]C%11=O))C))))C=C)C

Functional groups:
C/C=C(/C)C, C/C=C/C, C=C(C)C, CC(=O)OC, CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=C2CCCC2C(=O)CC=CCC1

Scaffold Graph/Node level:
OC1CCCCCC(O)C2CCCC2CC1

Scaffold Graph level:
CC1CCCCCC(C)C2CCCC2CC1

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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: Jatrophane diterpenoids, Lathyrane diterpenoids

NP-Likeness score: 2.511

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Chemical structure download