Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004607

Phytochemical name: Isocoreopsin

Synonymous chemical names:
isocoreopsin, Isocoreopsin, 7-glucoside(isocoreopsin)

External chemical identifiers:
CID:CID_12309899

---

Chemical structure information

SMILES:
OCC1OC(Oc2ccc3c(c2)OC(CC3=O)c2ccc(c(c2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H22O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-2-3-11-13(24)7-15(30-16(11)6-10)9-1-4-12(23)14(25)5-9/h1-6,15,17-23,25-28H,7-8H2

InChIKey:
AWENDZQUFCJISN-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6)OCCC6=O)))cccccc6)O))O)))))))))))))CCC6O))O))O

Functional groups:
CO, cOC(C)OC, cOC, cC(=O)C, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.929

---

Chemical structure download