Summary

IMPPAT Phytochemical identifier: IMPHY006769

Phytochemical name: Jatrophon

Synonymous chemical names:
jatrophone

External chemical identifiers:
CID:6325446, ChEMBL:CHEMBL2402276, ChEBI:6086, ZINC:ZINC000008234256

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Chemical structure information

SMILES:
C[C@H]1C=C2[C@@]3(C1)OC(=C(C3=O)C)CC(/C=CC(=O)/C(=C2)/C)(C)C

InChI:
InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3/b7-6-,13-9-/t12-,20+/m0/s1

InChIKey:
MJNNONLDVCCGCA-NNFBGVLYSA-N

DeepSMILES:
C[C@H]C=C[C@@]C5)OC=CC5=O))C))CC/C=CC=O)/C=C%11)/C)))))C)C

Functional groups:
C/C=CC(=O)/C(C)=CC(C)=CC, CC1=C(C)C(=O)CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC2=CC(=O)C3(CCC=C3C=C1)O2

Scaffold Graph/Node level:
OC1CCCCC2CC(O)C3(CCCC3CC1)O2

Scaffold Graph level:
CC1CCCCC2CC(C)C3(CCCC3CC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Jatrophane diterpenoids

NP-Likeness score: 2.584

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Chemical structure download