Sphenostylin D

Details

• Internal ID: 47bc8acb-0e8c-4bc5-b94f-b2be536327f1
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 10-(3-hydroxy-3-methylbutyl)-8,9-dimethoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
• SMILES (Canonical): CC(C)(CCC1=C2C(=CC(=C1OC)OC)C3(COC4=C(C3O2)C=CC(=C4)O)O)O
• SMILES (Isomeric): CC(C)(CCC1=C2C(=CC(=C1OC)OC)C3(COC4=C(C3O2)C=CC(=C4)O)O)O
• InChI: InChI=1S/C22H26O7/c1-21(2,24)8-7-14-18-15(10-17(26-3)19(14)27-4)22(25)11-28-16-9-12(23)5-6-13(16)20(22)29-18/h5-6,9-10,20,23-25H,7-8,11H2,1-4H3
• InChI Key: WBVOLBHXLNDIRL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: 2.10

Synonyms

• (6aS,11aS)-3,6a-Dihydroxy-8,9-dimethoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan
• LMPK12070121

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	97.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.94%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL2535	P11166	Glucose transporter	92.97%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.18%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.69%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.43%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.77%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.51%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.66%	89.62%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	83.42%	96.39%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.17%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.86%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.37%	97.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.37%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.17%	100.00%

Plants that contains it

• Canavalia rosea

Cross-Links

• PubChem: 13946356
• LOTUS: LTS0203990
• wikiData: Q105301103