Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008889

Phytochemical name: alpha-Chenopodiol 6-acetate

Synonymous chemical names:
[(1R,2R,4aR,8aR)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate, α-chenopodiol-6α-acetate

External chemical identifiers:
CID:CID_101603213

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@H]2C(=CCC[C@]2(C)CC[C@H]1C(O)(C)C)C

InChI:
InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h7,13-15,19H,6,8-10H2,1-5H3/t13-,14-,15+,17-/m1/s1

InChIKey:
PIFGCYUFYJXQPT-PNBKFKSVSA-N

DeepSMILES:
CC=O)O[C@@H][C@H]C=CCC[C@]6C)CC[C@H]%10CO)C)C)))))))))C

Functional groups:
CC(=O)OC, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 2.854

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Chemical structure download