Summary

IMPPAT Phytochemical identifier: IMPHY003571

Phytochemical name: Calyenone

Synonymous chemical names:
calyenone

External chemical identifiers:
CID:324878

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Chemical structure information

SMILES:
CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(=C2CCc1cocc1)C)C

InChI:
InChI=1S/C22H30O4/c1-14-17(7-6-16-9-11-25-13-16)22(5)10-8-20(26-15(2)23)21(3,4)19(22)12-18(14)24/h9,11,13,19-20H,6-8,10,12H2,1-5H3

InChIKey:
WDMYWPSUQZKSFN-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)C))CC=O)C=C6CCccocc5))))))))C)))))C

Functional groups:
CC(=O)C(C)=C(C)C, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCc2ccoc2)C2CCCCC2C1

Scaffold Graph/Node level:
OC1CC2CCCCC2C(CCC2CCOC2)C1

Scaffold Graph level:
CC1CC2CCCCC2C(CCC2CCCC2)C1

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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: Secolabdane diterpenoids

NP-Likeness score: 2.761

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Chemical structure download