Demethyl medicarpin

Details

• Internal ID: a195bab9-d14a-44fd-8a3a-185729f507f0
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• SMILES (Canonical): C1C2C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O
• SMILES (Isomeric): C1C2C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O
• InChI: InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2
• InChI Key: ODMIEGVTNZNSLD-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 2.30

Synonyms

• CHEMBL238823
• SCHEMBL2812444
• LMPK12070029
• 6a,11a-Dihydro-6H-benzofuro[3,2-c][1]benzopyran 3,9-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	96.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.07%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.44%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.12%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.34%	100.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.46%	96.42%

Plants that contains it

• Erycibe expansa
• Erythrina abyssinica
• Erythrina fusca
• Erythrina poeppigiana
• Phaseolus vulgaris

Cross-Links

• PubChem: 3347979
• NPASS: NPC471215
• ChEMBL: CHEMBL238823
• LOTUS: LTS0151769
• wikiData: Q105189917