PROCYANIDIN B2

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII L88HKE854X
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 XFZJEEAOWLFHDH-NFJBMHMQSA-N
Smiles O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c5ccc(O)c(O)c5)c2O[C@@H]1c6ccc(O)c(O)c6
InChI
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26O12
Molecular Weight 578.52
AlogP 3.57
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 3.0
Polar Surface Area 220.75
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL38714
FDA SRS L88HKE854X
PubChem 122738
SureChEMBL SCHEMBL288579
CONTENTS