XYLOCCENSIN P

/static/temp/default.svg Search structure
Synonyms
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 GFLIESFIYQDBCP-LIFKDJGQSA-N
Smiles COC(=O)[C@H](OC(=O)C)[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@@]45CC[C@@]6(C)[C@@H](OC(=O)C[C@@]6(O)[C@]47O[C@@](C)(O[C@H]7[C@@]3(OC(=O)C)[C@H]2OC(=O)C)O5)c8cocc8
InChI
InChI=1S/C35H42O16/c1-16(36)45-21(24(40)43-8)22-27(4)15-32(42)29(22,6)33-11-10-28(5)23(19-9-12-44-14-19)47-20(39)13-31(28,41)35(33)26(49-30(7,50-33)51-35)34(32,48-18(3)38)25(27)46-17(2)37/h9,12,14,21-23,25-26,41-42H,10-11,13,15H2,1-8H3/t21-,22+,23+,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H42O16
Molecular Weight 718.7
AlogP 0.42
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 212.78
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL1075722
PubChem 46878774
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