Summary

IMPPAT Phytochemical identifier: IMPHY016928

Phytochemical name: 3-Oxo-T-muurolol

Synonymous chemical names:
3-oxo-t-muurolol

External chemical identifiers:
CID:10014358, ZINC:ZINC000034082181

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@@]([C@@H]2[C@H]1C=C(C)C(=O)C2)(C)O)C

InChI:
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-13,17H,5-6,8H2,1-4H3/t11-,12-,13-,15+/m0/s1

InChIKey:
XZKNRQNOZWYUMT-PWNZVWSESA-N

DeepSMILES:
CC[C@@H]CC[C@@][C@@H][C@H]6C=CC)C=O)C6))))))C)O)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCCCC2C1

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 2.948

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Chemical structure download