Summary

IMPPAT Phytochemical identifier: IMPHY015097

Phytochemical name: (+)-Totarol

Synonymous chemical names:
trans-totarol

External chemical identifiers:
CID:326995, ChEMBL:CHEMBL1999971, SureChEMBL:SCHEMBL1839596

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Chemical structure information

SMILES:
CC(c1c(O)ccc2c1CCC1C2(C)CCCC1(C)C)C

InChI:
InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3

InChIKey:
ZRVDANDJSTYELM-UHFFFAOYSA-N

DeepSMILES:
CCccO)cccc6CCCC6C)CCCC6C)C)))))))))))))))C

Functional groups:
cO

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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: 2.366

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Chemical structure download