CAMELLIASAPONIN B1

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MGTOPLIWMNGFCQ-UOPXLPJJSA-N
Smiles C\C=C(\C)/C(=O)O[C@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)C(=O)O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]12CO
InChI
InChI=1S/C58H90O26/c1-9-24(2)48(75)79-34-18-53(3,4)16-26-25-10-11-31-54(5)14-13-33(55(6,22-61)30(54)12-15-56(31,7)57(25,8)17-32(64)58(26,34)23-62)80-52-46(84-50-41(71)39(69)37(67)29(20-60)78-50)43(42(72)44(82-52)47(73)74)81-51-45(35(65)27(63)21-76-51)83-49-40(70)38(68)36(66)28(19-59)77-49/h9-10,22,26-46,49-52,59-60,62-72H,11-21,23H2,1-8H3,(H,73,74)/b24-9-/t26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H90O26
Molecular Weight 1203.32

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rhizoctonia solani
- - - - 6.43-63.43

Cross References

Resources Reference
ChEMBL CHEMBL2229453
CONTENTS