Summary

IMPPAT Phytochemical identifier: IMPHY005611

Phytochemical name: Cinerin I

Synonymous chemical names:
cinerin i

External chemical identifiers:
CID:5281547, ChEBI:3706, ZINC:ZINC000004652360, FDASRS:3LA34LQ1VC, SureChEMBL:SCHEMBL118717

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Chemical structure information

SMILES:
C/C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C

InChI:
InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1

InChIKey:
FMTFEIJHMMQUJI-DFKXKMKHSA-N

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

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

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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: 2.092

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Chemical structure download