Sphenostylin A

Details

• Internal ID: 78a870d3-110c-453b-bf3a-084ec51c0e1d
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 3,8,9-trimethoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-6a-ol
• SMILES (Canonical): CC(=CCC1=C2C(=CC(=C1OC)OC)C3(COC4=C(C3O2)C=CC(=C4)OC)O)C
• SMILES (Isomeric): CC(=CCC1=C2C(=CC(=C1OC)OC)C3(COC4=C(C3O2)C=CC(=C4)OC)O)C
• InChI: InChI=1S/C23H26O6/c1-13(2)6-8-16-20-17(11-19(26-4)21(16)27-5)23(24)12-28-18-10-14(25-3)7-9-15(18)22(23)29-20/h6-7,9-11,22,24H,8,12H2,1-5H3
• InChI Key: BXBXADHYISQJMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₆
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.17293854 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 3.80

Synonyms

• (6aS,11aS)-6a-Hydroxy-3,8,9-trimethoxy-10-prenylpterocarpan
• LMPK12070119

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	98.31%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.93%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.78%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.78%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.96%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.81%	96.00%
CHEMBL2535	P11166	Glucose transporter	87.69%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.04%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.57%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.48%	91.07%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	81.34%	89.32%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.23%	94.80%
CHEMBL4208	P20618	Proteasome component C5	81.08%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.95%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.67%	89.44%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.20%	85.14%

Plants that contains it

• Canavalia rosea

Cross-Links

• PubChem: 13946349
• LOTUS: LTS0086866
• wikiData: Q104947854