Summary

IMPPAT Phytochemical identifier: IMPHY003561

Phytochemical name: Precalyone

Synonymous chemical names:
precalyone

External chemical identifiers:
CID:324879

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Chemical structure information

SMILES:
CC(=O)OC1CCC2(C(C1(C)C)CC(=O)C(C12CCC2(O1)C=COC2)C)C

InChI:
InChI=1S/C22H32O5/c1-14-16(24)12-17-19(3,4)18(26-15(2)23)6-7-20(17,5)22(14)9-8-21(27-22)10-11-25-13-21/h10-11,14,17-18H,6-9,12-13H2,1-5H3

InChIKey:
RWQAIOGLVLEWEL-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCCCCC6C)C))CC=O)CC6CCCO5)C=COC5))))))))C)))))C

Functional groups:
C1=COCC1, CC(C)=O, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2C2(CCC3(C=COC3)O2)C1

Scaffold Graph/Node level:
OC1CC2CCCCC2C2(CCC3(CCOC3)O2)C1

Scaffold Graph level:
CC1CC2CCCCC2C2(CCC3(CCCC3)C2)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: 3.313

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Chemical structure download