Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016295

Phytochemical name: Cinerin II

Synonymous chemical names:
cinerin iis, cinerin ii

External chemical identifiers:
CID:CID_5281548, ChEBI:CHEBI:3707, ZINC:ZINC000004098373, FDASRS:J204A0Y0JG, SureChEMBL:SCHEMBL119970

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Chemical structure information

SMILES:
C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)/C=C(/C(=O)OC)\C

InChI:
InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1

InChIKey:
SHCRDCOTRILILT-WOBDGSLYSA-N

DeepSMILES:
C/C=C\CC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))\C

Functional groups:
C/C=C\C, CC1=C(C)C(=O)CC1, COC(C)=O, COC(=O)/C(C)=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(OC(=O)C2CC2)C1

Scaffold Graph/Node level:
OC1CCC(OC(O)C2CC2)C1

Scaffold Graph level:
CC1CCC(CC(C)C2CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Irregular monoterpenoids

NP-Likeness score: 2.144

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Chemical structure download