Summary

IMPPAT Phytochemical identifier: IMPHY015552

Phytochemical name: Cedranyl acetate

Synonymous chemical names:
cedryl acetate

External chemical identifiers:
CID:13918856, ChEBI:172505, ZINC:ZINC000001320145, FDASRS:0WS0WJ9WNV, SureChEMBL:SCHEMBL17409526, MolPort-003-933-584

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Chemical structure information

SMILES:
CC(=O)O[C@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C

InChI:
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1

InChIKey:
HQKQRXZEXPXXIG-DTWJZALFSA-N

DeepSMILES:
CC=O)O[C@]C)CC[C@@]C[C@@H]6CC)C)[C@@H]5CC[C@H]8C

Functional groups:
CC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph/Node level:
C1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
C1CC2CC3CCCC3(C1)C2

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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: Cedrane and Isocedrane sesquiterpenoids

NP-Likeness score: 2.846

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Chemical structure download