Summary

IMPPAT Phytochemical identifier: IMPHY013116

Phytochemical name: Rhodalin

Synonymous chemical names:
rhodalin

External chemical identifiers:
CID:13577316, ZINC:ZINC000059771266, FDASRS:R7PYT7CAEL

---

Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2c(O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O)O)c(O)cc(c2c(=O)c1O)O

InChI:
InChI=1S/C20H18O11/c21-8-3-1-7(2-4-8)17-15(27)14(26)12-9(22)5-10(23)18(19(12)30-17)31-20-16(28)13(25)11(24)6-29-20/h1-5,11,13,16,20-25,27-28H,6H2/t11-,13+,16-,20+/m1/s1

InChIKey:
HSBPTANNLNRKFF-AGOBOLRFSA-N

DeepSMILES:
Occcccc6))coccO[C@@H]OC[C@H][C@@H][C@H]6O))O))O))))))cO)ccc6c=O)c%10O))))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

---

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: Flavonols

NP-Likeness score: 2.009

---

Chemical structure download