Summary

IMPPAT Phytochemical identifier: IMPHY008948

Phytochemical name: Atisenol

Synonymous chemical names:
atisenol

External chemical identifiers:
CID:158706

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Chemical structure information

SMILES:
C=C1C2CCC3(C1O)C(C2)C12CCCC(C2CC3)(C(=O)OC1)C

InChI:
InChI=1S/C20H28O3/c1-12-13-4-8-19(16(12)21)9-5-14-18(2)6-3-7-20(14,15(19)10-13)11-23-17(18)22/h13-16,21H,1,3-11H2,2H3

InChIKey:
FYLVGTPFZJPYES-UHFFFAOYSA-N

DeepSMILES:
C=CCCCCC6O))CC6)CCCCCC6CC%10)))C=O)OC8)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CCC1CC2C12CCCC(C(=O)OC1)C2CC3

Scaffold Graph/Node level:
CC1CC23CCC1CC2C12CCCC(C(O)OC1)C2CC3

Scaffold Graph level:
CC1CC23CCC1CC2C12CCCC(C(C)CC1)C2CC3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Atisane diterpenoids

NP-Likeness score: 3.315

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Chemical structure download