Summary

IMPPAT Phytochemical identifier: IMPHY006119

Phytochemical name: Hydroxyjatrophone

Synonymous chemical names:
hydroxy jatrophone, hydroxyjatrophone

External chemical identifiers:
CID:5476765

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Chemical structure information

SMILES:
C/C/1=C/C2=CC(CC32OC(=C(C3=O)C)CC(/C=CC1=O)(C)C)(C)O

InChI:
InChI=1S/C20H24O4/c1-12-8-14-9-19(5,23)11-20(14)17(22)13(2)16(24-20)10-18(3,4)7-6-15(12)21/h6-9,23H,10-11H2,1-5H3/b7-6-,12-8-

InChIKey:
NJYLTGCMNHNUHS-IJDSZTBYSA-N

DeepSMILES:
C/C=C/C=CCCC5OC=CC5=O))C))CC/C=CC%14=O))))C)C)))))))C)O

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

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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: 2.305

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Chemical structure download