Summary

IMPPAT Phytochemical identifier: IMPHY011135

Phytochemical name: Torilin

Synonymous chemical names:
torilin

External chemical identifiers:
CID:6450226, ZINC:ZINC000096901442, FDASRS:R81X95X49L

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1C[C@H](C)[C@@H]2C(=C(C(=O)C2)C)C[C@@H]1C(OC(=O)C)(C)C)/C

InChI:
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,13,16,18,20H,9-11H2,1-7H3/b12-8-/t13-,16+,18-,20+/m0/s1

InChIKey:
IQWVFAXBJQKUDH-TXCQZRSTSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]C[C@H]C)[C@@H]C=CC=O)C5))C))C[C@@H]7COC=O)C)))C)C)))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, CC1=C(C)C(=O)CC1, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCCCC2C1

Scaffold Graph/Node level:
OC1CC2CCCCCC2C1

Scaffold Graph level:
CC1CC2CCCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.495

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Chemical structure download