Summary

IMPPAT Phytochemical identifier: IMPHY008555

Phytochemical name: Gelomuloside A

Synonymous chemical names:
gelomuloside a

External chemical identifiers:
CID:10438880, ZINC:ZINC000195964422

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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]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C29H34O15/c1-11-20(32)23(35)25(37)28(40-11)44-27-24(36)21(33)18(10-30)42-29(27)43-26-17(39-3)9-16-19(22(26)34)14(31)8-15(41-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-25,27-30,32-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,27+,28-,29-/m0/s1

InChIKey:
HFNIATQIKQCDMZ-VHVDPMTKSA-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]O[C@@H]C)[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

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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

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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: 1.823

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Chemical structure download