Summary

IMPPAT Phytochemical identifier: IMPHY015959

Phytochemical name: Totarol methyl ether

Synonymous chemical names:
totarol,methyl ether

External chemical identifiers:
CID:6708604

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Chemical structure information

SMILES:
COc1ccc2c(c1C(C)C)CCC1[C@]2(C)CCCC1(C)C

InChI:
InChI=1S/C21H32O/c1-14(2)19-15-8-11-18-20(3,4)12-7-13-21(18,5)16(15)9-10-17(19)22-6/h9-10,14,18H,7-8,11-13H2,1-6H3/t18?,21-/m1/s1

InChIKey:
DORDKDUSCNWFPJ-BDPMCISCSA-N

DeepSMILES:
COcccccc6CC)C)))CCC[C@]6C)CCCC6C)C

Functional groups:
cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Totarane diterpenoids

NP-Likeness score: 2.014

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Chemical structure download