Summary

IMPPAT Phytochemical identifier: IMPHY005204

Phytochemical name: Vitexilactone

Synonymous chemical names:
vitexilactone

External chemical identifiers:
CID:21636178, ChEMBL:CHEMBL517619, ChEBI:91267, ZINC:ZINC000031157139, FDASRS:8HP9QLE96R, SureChEMBL:SCHEMBL4931755, MolPort-035-705-907

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H](C)[C@]([C@@]2([C@@H]1C(C)(C)CCC2)C)(O)CCC1=CC(=O)OC1

InChI:
InChI=1S/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1

InChIKey:
FBWWXAGANVJTLU-HEXLTJKYSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H]C)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCC=CC=O)OC5

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(CCC2CCCC3CCCCC32)CO1

Scaffold Graph/Node level:
OC1CC(CCC2CCCC3CCCCC32)CO1

Scaffold Graph level:
CC1CCC(CCC2CCCC3CCCCC32)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.543

---

Chemical structure download