Summary

IMPPAT Phytochemical identifier: IMPHY000129

Phytochemical name: Hellebrigenin 3-O-glucosylrhamnoside

Synonymous chemical names:
hellebrin

External chemical identifiers:
CID:10439890, ChEBI:28271, SureChEMBL:SCHEMBL868838

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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@](C2)(O)CCC2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3c2ccc(=O)oc2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H52O15/c1-17-30(51-32-28(43)26(41)25(40)23(14-37)50-32)27(42)29(44)31(48-17)49-19-5-10-34(16-38)21-6-9-33(2)20(18-3-4-24(39)47-15-18)8-12-36(33,46)22(21)7-11-35(34,45)13-19/h3-4,15-17,19-23,25-32,37,40-46H,5-14H2,1-2H3/t17-,19-,20+,21-,22?,23+,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-/m0/s1

InChIKey:
DCSLTSSPIJWEJN-UVOXVOIDSA-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@]C6)O)CCC[C@@H]6CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C)))))))))C=O))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)CC1

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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: Bufadienolides

NP-Likeness score: 2.615

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Chemical structure download