Summary

IMPPAT Phytochemical identifier: IMPHY015762

Phytochemical name: Isohesperidin

Synonymous chemical names:
isohesperidin

External chemical identifiers:
CID:70688501, ChEMBL:CHEMBL2058850, ZINC:ZINC000084689141

---

Chemical structure information

SMILES:
COc1ccc(cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI:
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)42-17-5-11(3-4-15(17)38-2)16-8-14(31)20-13(30)6-12(29)7-18(20)41-16/h3-7,10,16,19,21-30,32-37H,8-9H2,1-2H3/t10-,16-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChIKey:
KGLNDYQQXNMWCQ-GBWQQRHQSA-N

DeepSMILES:
COcccccc6O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O))))))))[C@@H]CC=O)ccO6)cccc6O)))O

Functional groups:
CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(OC3CCCC(COC4CCCCO4)O3)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCC(COC4CCCCO4)O3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCC(CCC4CCCCC4)C3)C2)CC2CCCCC12

---

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: 1.935

---

Chemical structure download