Summary

IMPPAT Phytochemical identifier: IMPHY013410

Phytochemical name: Isoorientin 3'-O-glucoside

Synonymous chemical names:
isoorientin-3'-o-glucoside

External chemical identifiers:
CID:44257977

---

Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(ccc2O)c2cc(=O)c3c(o2)cc(c(c3O)[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O16/c28-6-15-19(33)22(36)24(38)26(41-15)18-11(32)5-14-17(21(18)35)10(31)4-12(40-14)8-1-2-9(30)13(3-8)42-27-25(39)23(37)20(34)16(7-29)43-27/h1-5,15-16,19-20,22-30,32-39H,6-7H2/t15?,16?,19-,20-,22+,23?,24?,25?,26+,27-/m1/s1

InChIKey:
RKWLAYUASOOQTJ-ZFWWAFFJSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6O))))ccc=O)cco6)cccc6O))[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))O))))))))))))CC[C@@H]6O))O))O

Functional groups:
CO, COC, c=O, cO, cO[C@@H](C)OC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCC(C3CCCCC3)CC12

---

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: Flavones

NP-Likeness score: 1.874

---

Chemical structure download