Summary

IMPPAT Phytochemical identifier: IMPHY017957

Phytochemical name: Cedranediol

Synonymous chemical names:
cedranediol

Chemical structure information

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

InChI:
InChI=1S/C15H26O2/c1-9-5-6-14-8-11(9)13(3,4)12(14)15(16,17)7-10(14)2/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11+,12+,14+/m1/s1

InChIKey:
ZSKTYYQZACJNMH-JLDUMIBSSA-N

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

Functional groups:
CC(C)(O)O

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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: 2.214

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Chemical structure download