KERACYANIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII OR49FC491X
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 USNPULRDBDVJAO-FXCAAIILSA-O
Smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H31O15
Molecular Weight 595.53
AlogP 0.25
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 6.0
Polar Surface Area 250.51
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL505251
FDA SRS OR49FC491X
PubChem 441674
SureChEMBL SCHEMBL410529
CONTENTS