Summary

IMPPAT Phytochemical identifier: IMPHY012286

Phytochemical name: Totarol

Synonymous chemical names:
(+)totarol, totarol

External chemical identifiers:
CID:92783, ChEMBL:CHEMBL487602, ChEBI:69241, ZINC:ZINC000001872131, FDASRS:67NH2854WW, SureChEMBL:SCHEMBL285501, MolPort-003-936-051

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Chemical structure information

SMILES:
CC(c1c(O)ccc2c1CC[C@@H]1[C@]2(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/t17-,20+/m0/s1

InChIKey:
ZRVDANDJSTYELM-FXAWDEMLSA-N

DeepSMILES:
CCccO)cccc6CC[C@@H][C@]6C)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