Summary

IMPPAT Phytochemical identifier: IMPHY010970

Phytochemical name: Hellebrigenin

Synonymous chemical names:
bufotalidin, hellebrigenin

External chemical identifiers:
CID:259577, ChEMBL:CHEMBL2068960, ZINC:ZINC000004915324, SureChEMBL:SCHEMBL13188019

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Chemical structure information

SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O

InChI:
InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1

InChIKey:
TVKPTWJPKVSGJB-XHCIOXAKSA-N

DeepSMILES:
O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C))))))))))O

Functional groups:
CC=O, CO, c=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCCCC4CCC23)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: 2.893

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Chemical structure download