Summary

IMPPAT Phytochemical identifier: IMPHY010471

Phytochemical name: Totarolone

Synonymous chemical names:
totarolone

External chemical identifiers:
CID:22295782, ZINC:ZINC000014768486

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CCc1c2ccc(c1C(C)C)O)C

InChI:
InChI=1S/C20H28O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1

InChIKey:
AOHUEFCBXPOOLQ-OXJNMPFZSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CCcc6cccc6CC)C)))O)))))))))C

Functional groups:
CC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2c3ccccc3CCC2C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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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: 2.542

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Chemical structure download