Phyto4Health

Tuberculatin

Representations & DB's id

ChEBI: None
ChEMBL: CHEMBL471889
PubChem: 10391676
IUPAC: 9-(1,3-benzodioxol-5-yl)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6,7-dimethoxy-3H-benzo[f][2]benzofuran-1-one
Standard InChI: InChI=1S/C26H24O11/c1-31-17-6-13-14(7-18(17)32-2)22(37-25-23(28)26(30,9-27)10-34-25)15-8-33-24(29)21(15)20(13)12-3-4-16-19(5-12)36-11-35-16/h3-7,23,25,27-28,30H,8-11H2,1-2H3/t23-,25-,26+/m0/s1
Standard InChI Key: XIARCTMJGANPJU-AYRHNUGRSA-N
SMILES: OC[C@@]1(O)CO[C@H]([C@@H]1O)Oc1c2COC(=O)c2c(c2c1cc(OC)c(c2)OC)c1ccc2c(c1)OCO2

Molecular propeties

AlogP: 1.74
Hydrogen bonds acceptors: 11
Hydrogen bonds donors: 3
Rotatable bonds: 6
Number of rings: 6
Molecular Weight: 512.13
Topological polar surface area: 142
Number of aromatic rings: 3
Fsp3: 0.346
Number of carbons: 26

Plant sources

Part of plant Plant name Ref.
PlantPolygala amarella

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.