Summary

IMPPAT Phytochemical identifier: IMPHY013709

Phytochemical name: Citrusin D

Synonymous chemical names:
citrusin d

External chemical identifiers:
CID:131752609, ChEBI:175342

---

Chemical structure information

SMILES:
OCC1OC(OC/C=Cc2ccc(c(c2)OC)O)C(C(C1O)O)O

InChI:
InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-

InChIKey:
JOIDTHZGWZZGMU-IHWYPQMZSA-N

DeepSMILES:
OCCOCOC/C=Ccccccc6)OC)))O)))))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC, c/C=CC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=Cc1ccccc1)COC1CCCCO1

Scaffold Graph/Node level:
C1CCC(CCCOC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CCCCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.947

---

Chemical structure download