Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018275

Phytochemical name: 8(15)-Cedren-9-α-yl acetate

Synonymous chemical names:
8(15)-Cedren-9-α-yl acetate

Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@]23C[C@@H](C1=C)C([C@@H]3CC[C@H]2C)(C)C

InChI:
InChI=1S/C17H26O2/c1-10-6-7-15-16(4,5)13-8-17(10,15)9-14(11(13)2)19-12(3)18/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15+,17-/m1/s1

InChIKey:
UTZBRSREMTWJBB-MEELUSRTSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]C[C@@H]C6=C))C[C@@H]5CC[C@H]8C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC23CCCC2CC1C3

Scaffold Graph/Node level:
CC1CCC23CCCC2CC1C3

Scaffold Graph level:
CC1CCC23CCCC2CC1C3

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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: 2.999

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Chemical structure download