Summary

IMPPAT Phytochemical identifier: IMPHY005733

Phytochemical name: Bersaldegenin 3-acetate

Synonymous chemical names:
bersaldegenin-3-acetate

External chemical identifiers:
CID:21768173, ChEMBL:CHEMBL519993, ZINC:ZINC000040409409

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Chemical structure information

SMILES:
O=C[C@@]12[C@H](O)C[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)OC(=O)C

InChI:
InChI=1S/C26H34O8/c1-15(28)34-17-11-21(29)25(14-27)19-5-8-23(2)18(16-3-4-22(30)33-13-16)7-10-26(23,32)20(19)6-9-24(25,31)12-17/h3-4,13-14,17-21,29,31-32H,5-12H2,1-2H3/t17-,18+,19-,20+,21+,23+,24-,25-,26-/m0/s1

InChIKey:
BSHOWDODIUWLNU-LYKPKXNDSA-N

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

Functional groups:
CC(=O)OC, 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: 2.83

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Chemical structure download