Summary

IMPPAT Phytochemical identifier: IMPHY001401

Phytochemical name: Bryophyllin B

Synonymous chemical names:
bryophyllin b

External chemical identifiers:
CID:44575928, ChEMBL:CHEMBL486882, ZINC:ZINC000049877521

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Chemical structure information

SMILES:
O[C@H]1C[C@@H](OC(=O)C)[C@]23[C@](C1)(O)CC[C@@H]1[C@@H]3[C@H](O[C@@H]2O)C[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C

InChI:
InChI=1S/C26H34O9/c1-13(27)34-19-9-15(28)10-24(31)7-5-17-21-18(35-22(30)26(19,21)24)11-23(2)16(6-8-25(17,23)32)14-3-4-20(29)33-12-14/h3-4,12,15-19,21-22,28,30-32H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22-,23+,24-,25-,26+/m0/s1

InChIKey:
IJJFGJIZGZSCBF-LMFPGIEDSA-N

DeepSMILES:
O[C@H]C[C@@H]OC=O)C)))[C@@][C@]C6)O)CC[C@@H][C@@H]6[C@H]O[C@@H]9O)))C[C@][C@]6O)CC[C@@H]5cccc=O)oc6))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc(C2CCC3C2CC2OCC45CCCCC4CCC3C25)co1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C2CC2OCC45CCCCC4CCC3C25)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CC2CCC45CCCCC4CCC3C25)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: 3.136

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Chemical structure download