Summary

IMPPAT Phytochemical identifier: IMPHY008526

Phytochemical name: Gelomuloside B

Synonymous chemical names:
gelomuloside b

External chemical identifiers:
CID:102147924, ZINC:ZINC000059737388

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H32O15/c1-37-12-5-3-11(4-6-12)15-7-13(30)19-16(40-15)8-17(38-2)25(22(19)34)42-28-26(23(35)21(33)18(9-29)41-28)43-27-24(36)20(32)14(31)10-39-27/h3-8,14,18,20-21,23-24,26-29,31-36H,9-10H2,1-2H3/t14-,18-,20+,21-,23+,24-,26-,27+,28+/m1/s1

InChIKey:
FLNGHKQBVLFAGJ-IIYXSDHHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6O))c=O)cco6)cccccc6))OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(OC3OCCCC3OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(OC3OCCCC3OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(CC3CCCCC3CC3CCCCC3)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: 1.78

---

Chemical structure download