CATUNAROSIDE B

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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 BCJASAIIFCAEHS-IQTXJTFTSA-N
Smiles C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C6[C@@H]7CC(C)(C)CC[C@@]7(CC[C@@]56C)C(=O)O)C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)65-38-37(64-40-36(57)34(55)31(52)25(20-49)61-40)32(53)26(21-50)62-41(38)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H78O17
Molecular Weight 927.12
AlogP 2.09
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 274.74
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 65.0

Cross References

Resources Reference
ChEMBL CHEMBL2272411
PubChem 56595356
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