Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018289

Phytochemical name: 5-Cedranone

Synonymous chemical names:
5-Cedranone

External chemical identifiers:
CID:CID_134158890

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Chemical structure information

SMILES:
O=C1C[C@@]23C[C@@H]([C@H]1C)C([C@@H]3CC[C@H]2C)(C)C

InChI:
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13+,15+/m1/s1

InChIKey:
CHPQWDBBFXQHQC-SGOHARFASA-N

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

Functional groups:
CC(=O)C

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CC2CC3CCCC3(C1)C2

Scaffold Graph level:
CC1CC2CC3CCCC3(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: 2.923

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Chemical structure download