3,6,9-Trihydroxypterocarpan

Details

• Internal ID: fb19f9dc-6773-43b5-bebb-c5a91c32a93f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
• SMILES (Canonical): C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O
• SMILES (Isomeric): C1C2(C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O)O
• InChI: InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2
• InChI Key: QMXOFBXZEKTJIK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 1.20

Synonyms

• 6AS11AS-36A9-TRIHYDROXYPTEROCARPAN
• 6H-Benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, 9CI

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	97.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.52%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.15%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.06%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.92%	99.15%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.03%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.03%	99.23%

Plants that contains it

• Glycine max
• Phaseolus coccineus

Cross-Links

• PubChem: 4629012
• LOTUS: LTS0201853
• wikiData: Q105224237