Summary

IMPPAT Phytochemical identifier: IMPHY008735

Phytochemical name: Retrochinensin

Synonymous chemical names:
retrochinensin

External chemical identifiers:
CID:122805, ChEMBL:CHEMBL440125, FDASRS:FPB7483LCY

---

Chemical structure information

SMILES:
COc1cc(ccc1OC)c1c2COC(=O)c2cc2c1cc1OCOc1c2

InChI:
InChI=1S/C21H16O6/c1-23-16-4-3-11(6-17(16)24-2)20-13-8-19-18(26-10-27-19)7-12(13)5-14-15(20)9-25-21(14)22/h3-8H,9-10H2,1-2H3

InChIKey:
YYPFAIGJJDNPII-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))ccCOC=O)c5ccc9ccOCOc5c9

Functional groups:
c1cOCO1, cC(=O)OC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2c1cc1cc3c(cc1c2-c1ccccc1)OCO3

Scaffold Graph/Node level:
OC1OCC2C1CC1CC3OCOC3CC1C2C1CCCCC1

Scaffold Graph level:
CC1CCC2C1CC1CC3CCCC3CC1C2C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.847

---

Chemical structure download