Summary

IMPPAT Phytochemical identifier: IMPHY010215

Phytochemical name: Verbenalin

Synonymous chemical names:
cornin, verbenalin, verbenaloside

External chemical identifiers:
CID:73467, ChEMBL:CHEMBL1080178, ChEBI:9954, ZINC:ZINC000004098356, FDASRS:71B68181Z6, SureChEMBL:SCHEMBL306538, MolPort-003-927-244

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)CC3=O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1

InChIKey:
HLXRWTJXGMHOFN-XJSNKYLASA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@H]C)CC5=O))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=O, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(OC3CCCCO3)OC=CC12

Scaffold Graph/Node level:
OC1CCC2C(OC3CCCCO3)OCCC12

Scaffold Graph level:
CC1CCC2C(CC3CCCCC3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.358

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Chemical structure download