(6aS,11aS)-2-[(5-hydroxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol

Details

• Internal ID: 88a85227-7801-41ff-99a1-e47d9427ec88
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (6aS,11aS)-2-[(5-hydroxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
• SMILES (Canonical): COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=C(C(=C4)O)CC5=C(C6=CC(=C(C=C6O5)OC)O)C7=CC=CC=C7
• SMILES (Isomeric): COC1=CC2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=C(C(=C4)O)CC5=C(C6=CC(=C(C=C6O5)OC)O)C7=CC=CC=C7
• InChI: InChI=1S/C32H26O7/c1-35-19-8-9-20-23-16-37-26-14-24(33)18(10-22(26)32(23)39-27(20)12-19)11-30-31(17-6-4-3-5-7-17)21-13-25(34)29(36-2)15-28(21)38-30/h3-10,12-15,23,32-34H,11,16H2,1-2H3/t23-,32-/m1/s1
• InChI Key: WBMXIHHKSNLQOS-JIYROHSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₇
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.16785316 g/mol
• Topological Polar Surface Area (TPSA): 90.50 Ų
• XlogP: 6.20

Synonyms

There are no found synonyms.

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
CHEMBL240	Q12809	HERG	99.94%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.62%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.74%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.26%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.17%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.74%	92.62%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.11%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.67%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.41%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.90%	93.99%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.51%	94.03%
CHEMBL1907	P15144	Aminopeptidase N	88.47%	93.31%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.77%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.52%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.84%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.83%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.38%	92.08%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.36%	86.92%
CHEMBL3438	Q05513	Protein kinase C zeta	85.08%	88.48%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	83.67%	95.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.07%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.74%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.58%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.21%	97.14%

Plants that contains it

• Dalbergia nitidula

Cross-Links

• PubChem: 10006960
• LOTUS: LTS0191013
• wikiData: Q105300852