Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018282

Phytochemical name: 14-Oxy-2-muurolene

Synonymous chemical names:
14-Oxy-2-muurolene

External chemical identifiers:
CID:CID_6428282

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Chemical structure information

SMILES:
O=CC1=CC2C(CC1)C(=CC[C@H]2C(C)C)C

InChI:
InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8-10,13-15H,5-7H2,1-3H3/t13-,14?,15?/m0/s1

InChIKey:
XOJRZWAZKRAFFU-NFOMZHRRSA-N

DeepSMILES:
O=CC=CCCCC6))C=CC[C@H]6CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC=CC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 2.877

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Chemical structure download