2,8-Dihydroxy-3,4,9,10-tetramethoxypterocarpan

Details

• Internal ID: 3f5a58e5-07f6-4fb8-96c5-efa0c7e0d598
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-2,8-diol
• SMILES (Canonical): COC1=C(C=C2C3COC4=C(C(=C(C=C4C3OC2=C1OC)O)OC)OC)O
• SMILES (Isomeric): COC1=C(C=C2C3COC4=C(C(=C(C=C4C3OC2=C1OC)O)OC)OC)O
• InChI: InChI=1S/C19H20O8/c1-22-16-12(21)6-9-13-10(7-26-14(9)18(16)24-3)8-5-11(20)17(23-2)19(25-4)15(8)27-13/h5-6,10,13,20-21H,7H2,1-4H3
• InChI Key: OADZLSQNPZPBEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₈
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.11581759 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: 2.20

Synonyms

• CHEBI:186511
• LMPK12070091
• 3,4,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzouro[3,2-c]chromene-2,8-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.71%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.77%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.23%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.22%	98.75%

Plants that contains it

• Swartzia laevicarpa

Cross-Links

• PubChem: 44257465
• LOTUS: LTS0056464
• wikiData: Q104193175