Summary

IMPPAT Phytochemical identifier: IMPHY013175

Phytochemical name: Cynaratriol

Synonymous chemical names:
cynaratriol

External chemical identifiers:
CID:14138149, SureChEMBL:SCHEMBL12459505

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Chemical structure information

SMILES:
OCC1(O)C(=O)OC2C1CCC(=C)C1C2C(C)C(C1)O

InChI:
InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3

InChIKey:
OHBHGGYGWZIWCX-UHFFFAOYSA-N

DeepSMILES:
OCCO)C=O)OCC5CCC=C)CC7CC)CC5)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2CCC(C)C3CCCC3C2C1

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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: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.35

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Chemical structure download