Summary

IMPPAT Phytochemical identifier: IMPHY003297

Phytochemical name: Khellin

Synonymous chemical names:
deltoside, khellin

External chemical identifiers:
CID:3828, ChEMBL:CHEMBL44746, ChEBI:6133, ZINC:ZINC000000056654, FDASRS:5G117T0TJZ, SureChEMBL:SCHEMBL9655, MolPort-000-724-273

---

Chemical structure information

SMILES:
COc1c2c(=O)cc(oc2c(c2c1cco2)OC)C

InChI:
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChIKey:
HSMPDPBYAYSOBC-UHFFFAOYSA-N

DeepSMILES:
COccc=O)ccoc6ccc%10cco5)))))OC)))))C

Functional groups:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CCOC2CC3OCCC3CC12

Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.508

---

Chemical structure download