Summary

IMPPAT Phytochemical identifier: IMPHY003584

Phytochemical name: Calyone

Synonymous chemical names:
calyone

External chemical identifiers:
CID:324877

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Chemical structure information

SMILES:
CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(C2(O)CCc1cocc1)C)C

InChI:
InChI=1S/C22H32O5/c1-14-17(24)12-18-20(3,4)19(27-15(2)23)7-9-21(18,5)22(14,25)10-6-16-8-11-26-13-16/h8,11,13-14,18-19,25H,6-7,9-10,12H2,1-5H3

InChIKey:
MGPCHTJKOBYJBU-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)C))CC=O)CC6O)CCccocc5))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C(CCc2ccoc2)C1

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: Labdane diterpenoids

NP-Likeness score: 2.782

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Chemical structure download