Summary

IMPPAT Phytochemical identifier: IMPHY013650

Phytochemical name: Rhodexoside

Synonymous chemical names:
rhodexoside

External chemical identifiers:
CID:123131910, ZINC:ZINC000255221758

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](C)O[C@H]([C@@H]([C@@H]2O)O)O[C@H]2CC[C@]3([C@@H](C2)CC[C@H]2[C@@H]3[C@H](O)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,22-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35+/m1/s1

InChIKey:
JSZSULSFHPSNTE-OSUGLFFKSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]C)O[C@H][C@@H][C@@H]6O))O))O[C@H]CC[C@][C@@H]C6)CC[C@H][C@@H]6[C@H]O)C[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC1=CC(=O)OC1, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.824

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Chemical structure download