Summary

IMPPAT Phytochemical identifier: IMPHY002283

Phytochemical name: Torulosal

Synonymous chemical names:
torulosal

External chemical identifiers:
CID:101306776, ZINC:ZINC000238757537

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Chemical structure information

SMILES:
C=C[C@@](CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)(O)C

InChI:
InChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,16-17,22H,1-2,7-13H2,3-5H3/t16-,17-,18+,19-,20+/m0/s1

InChIKey:
GLJXUJMLZHNKJU-UHZRXMQZSA-N

DeepSMILES:
C=C[C@@]CC[C@H]C=C)CC[C@@H][C@]6C)CCC[C@]6C)C=O))))))))))))))O)C

Functional groups:
C=C(C)C, C=CC, CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids

NP-Likeness score: 3.35

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Chemical structure download