Summary

IMPPAT Phytochemical identifier: IMPHY012383

Phytochemical name: Xanthinin

Synonymous chemical names:
xanthinin

External chemical identifiers:
CID:160533, ChEMBL:CHEMBL1982362

---

Chemical structure information

SMILES:
CC(=O)CC(C1=CCC2C(CC1C)OC(=O)C2=C)OC(=O)C

InChI:
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3

InChIKey:
DPSCQKGSAHTWSP-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCC=CCCCCC7C)))OC=O)C5=C)))))))))OC=O)C

Functional groups:
C=C1CCOC1=O, CC(C)=O, CC=C(C)C, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCC21

Scaffold Graph level:
CC1CC2CCCCCC2C1C

---

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: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.717

---

Chemical structure download