Summary

IMPPAT Phytochemical identifier: IMPHY017923

Phytochemical name: Calamenene A

Synonymous chemical names:
calamenene a

Chemical structure information

SMILES:
CC([C@@H]1CC[C@@H](c2c1cc(C)cc2)C)C.CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl

InChI:
InChI=1S/C15H16Cl3N3O2.C15H22/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18;1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h3,5,8-10H,2,4,6-7H2,1H3;5,7,9-10,12-13H,6,8H2,1-4H3/t;12-,13-/m.0/s1

InChIKey:
CQKWPWYAIVLJQZ-GSFLQJLQSA-N

DeepSMILES:
CC[C@@H]CC[C@@H]cc6ccC)cc6))))))C)))))C.CCCNC=O)ncncc5))))))CCOccCl)cccc6Cl)))Cl

Functional groups:
cCl, cOC, cn(c)C(=O)N(C)C, cnc

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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: Alkaloids

NP-Likeness score: -0.449

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Chemical structure download