(6aS,11aS)-8-[(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: 0649aeb9-519c-47f1-8206-079cba01cf86
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (6aS,11aS)-8-[(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=C1CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5)C6COC7=C(C6O2)C=CC(=C7)O
• SMILES (Isomeric): COC1=CC2=C(C=C1CC3=C(C4=CC(=C(C=C4O3)OC)O)C5=CC=CC=C5)[C@H]6COC7=C([C@H]6O2)C=CC(=C7)O
• InChI: InChI=1S/C32H26O7/c1-35-25-14-27-21(23-16-37-26-12-19(33)8-9-20(26)32(23)39-27)10-18(25)11-30-31(17-6-4-3-5-7-17)22-13-24(34)29(36-2)15-28(22)38-30/h3-10,12-15,23,32-34H,11,16H2,1-2H3/t23-,32-/m1/s1
• InChI Key: VZBJSELLNQHXON-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	99.93%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.49%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.91%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.64%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	90.78%	94.03%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.86%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.91%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.50%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.46%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	85.99%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.90%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.89%	95.17%
CHEMBL2535	P11166	Glucose transporter	84.72%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.29%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.79%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.09%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.41%	95.89%
CHEMBL3891	P07384	Calpain 1	80.92%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%

Plants that contains it

• Dalbergia nitidula

Cross-Links

• PubChem: 10029716
• LOTUS: LTS0211487
• wikiData: Q105299617