Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007512

Phytochemical name: trans-Calamenen-10-ol

Synonymous chemical names:
trans-Calamenen-10-ol, trans-calamenen-10-ol

External chemical identifiers:
CID:CID_10798883, ZINC:ZINC000013381541, SureChEMBL:SCHEMBL3307741

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@@](c2c1cc(C)cc2)(C)O)C

InChI:
InChI=1S/C15H22O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h5-6,9-10,12,16H,7-8H2,1-4H3/t12-,15+/m0/s1

InChIKey:
MTOMOICLIZNIAM-SWLSCSKDSA-N

DeepSMILES:
CC[C@@H]CC[C@@]cc6ccC)cc6))))))C)O)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

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: 1.794

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Chemical structure download