Phyto4Health

Cyanin

Representations & DB's id

ChEBI: CHEBI:3978
ChEMBL: CHEMBL2425137
PubChem: 441688
IUPAC: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Standard InChI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Standard InChI Key: RDFLLVCQYHQOBU-ZOTFFYTFSA-O
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: -2.14
Hydrogen bonds acceptors: 15
Hydrogen bonds donors: 11
Rotatable bonds: 7
Number of rings: 5
Molecular Weight: 612.17
Topological polar surface area: 260
Number of aromatic rings: 3
Fsp3: 0.444
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
PlantPunica granatum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Kd8630000 nMThrombinP00734
IC5075000 nMThrombinP00734