BRUCEANTIN

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Synonyms
Molecule Category Free-form
UNII S3NW88DI4T
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 IRQXZTBHNKVIRL-GOTQHHPNSA-N
Smiles COC(=O)[C@@]12OC[C@@]34[C@@H](C[C@H]5C(=C(O)C(=O)C[C@]5(C)[C@H]3[C@@H](O)[C@@H]1O)C)OC(=O)[C@H](OC(=O)\C=C(/C)\C(C)C)[C@@H]24
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36O11
Molecular Weight 548.58
AlogP 0.88
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 165.89
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL509895
FDA SRS S3NW88DI4T
PDB WIN
PubChem 5281304
CONTENTS