Phyto4Health

Arctiin

Representations & DB's id

ChEBI: CHEBI:80793
ChEMBL: CHEMBL388452
PubChem: 100528
IUPAC: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Standard InChI: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3/t16-,17+,22+,23+,24-,25+,27+/m0/s1
Standard InChI Key: XOJVHLIYNSOZOO-SWOBOCGESA-N
SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

Molecular propeties

AlogP: 0.47
Hydrogen bonds acceptors: 11
Hydrogen bonds donors: 4
Rotatable bonds: 10
Number of rings: 4
Molecular Weight: 534.21
Topological polar surface area: 153
Number of aromatic rings: 2
Fsp3: 0.519
Number of carbons: 27

Plant sources

Part of plant Plant name Ref.
SeedArctium lappa
PlantArctium lappa
FruitArctium lappa

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.