Phyto4Health

Damnacanthal

Representations & DB's id
ChEBI: None
ChEMBL: CHEMBL212948
PubChem: 2948
IUPAC: 3-hydroxy-1-methoxy-9,10-dioxoanthracene-2-carbaldehyde
Standard InChI: InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3
Standard InChI Key: IPDMWUNUULAXLU-UHFFFAOYSA-N
SMILES: COc1c2C(=O)c3ccccc3C(=O)c2cc(c1C=O)O

Molecular propeties
AlogP: 1.99
Hydrogen bonds acceptors: 5
Hydrogen bonds donors: 1
Rotatable bonds: 2
Number of rings: 3
Molecular Weight: 282.05
Topological polar surface area: 80.7
Number of aromatic rings: 2
Fsp3: 0.062
Number of carbons: 16

Plant sources

Part of plant Plant name Ref.
PlantRubia tinctorum

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency50118.7 nMThyroid hormone receptor beta-1P10828
Potency7943.3 nMMicrotubule-associated protein tauP10636
Potency12589.3 nMMicrotubule-associated protein tauP10636
Potency3548.1 nMAldehyde dehydrogenase 1A1P00352
Potency11220.2 nMAldehyde dehydrogenase 1A1P00352
Potency7079.5 nMMicrotubule-associated protein tauP10636
Potency39810.7 nMMicrotubule-associated protein tauP10636
Potency79432.8 nMAlpha-galactosidase AP06280
Potency28183.8 nMHistone acetyltransferase GCN5Q92830
Potency17782.8 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
Potency5011.9 nMHistone-lysine N-methyltransferase, H3 lysine-9 specific 3Q96KQ7
IC50800 nMLIM domain kinase 1P53667