Summary

IMPPAT Phytochemical identifier: IMPHY017147

Phytochemical name: Cedrol formate

Synonymous chemical names:
cedryl formate, cedrylformate

External chemical identifiers:
CID:162002, ZINC:ZINC000006031036, SureChEMBL:SCHEMBL3506539

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Chemical structure information

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

InChI:
InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1

InChIKey:
AHZYNUWTBDLJHG-RHBQXOTJSA-N

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

Functional groups:
COC=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: 2.858

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Chemical structure download