Summary

IMPPAT Phytochemical identifier: IMPHY013295

Phytochemical name: Oleacein

Synonymous chemical names:
oleacein

External chemical identifiers:
CID:18684078, ChEBI:175090, SureChEMBL:SCHEMBL22068052

---

Chemical structure information

SMILES:
O=CCC(/C(=C/C)/C=O)CC(=O)OCCc1ccc(c(c1)O)O

InChI:
InChI=1S/C17H20O6/c1-2-13(11-19)14(5-7-18)10-17(22)23-8-6-12-3-4-15(20)16(21)9-12/h2-4,7,9,11,14,20-21H,5-6,8,10H2,1H3/b13-2+

InChIKey:
XLPXUPOZUYGVPD-XNJYKOPJSA-N

DeepSMILES:
O=CCC/C=C/C))/C=O)))CC=O)OCCcccccc6)O))O

Functional groups:
C/C=C(/C)C=O, CC=O, COC(C)=O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Tyrosols and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Secoiridoid monoterpenoids

NP-Likeness score: 1.659

---

Chemical structure download