Summary

IMPPAT Phytochemical identifier: IMPHY011713

Phytochemical name: Beaumontoside

Synonymous chemical names:
beaumontoside

External chemical identifiers:
CID:45266905, SureChEMBL:SCHEMBL7166797

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Chemical structure information

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

InChI:
InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19+,20-,21+,22-,23+,24-,26-,27-,28-,29+,30-/m0/s1

InChIKey:
YBZZSZQZDODUAA-APJQWBIYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)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: 3.05

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Chemical structure download