Sphenostylin C

Details

• Internal ID: 15b83f78-6eab-4e8a-b115-0f647f315909
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 10-(3-hydroxy-3-methylbutyl)-9-methoxy-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,8-triol
• SMILES (Canonical): CC(C)(CCC1=C2C(=CC(=C1OC)O)C3(COC4=C(C3O2)C=CC(=C4)O)O)O
• SMILES (Isomeric): CC(C)(CCC1=C2C(=CC(=C1OC)O)C3(COC4=C(C3O2)C=CC(=C4)O)O)O
• InChI: InChI=1S/C21H24O7/c1-20(2,24)7-6-13-17-14(9-15(23)18(13)26-3)21(25)10-27-16-8-11(22)4-5-12(16)19(21)28-17/h4-5,8-9,19,22-25H,6-7,10H2,1-3H3
• InChI Key: GOAAFLGCSWDGQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.70

Synonyms

• (6aS,11aS)-3,6a,8-Trihydroxy-9-methoxy-10-(3-hydroxy-3-methylbutyl)pterocarpan
• CHEBI:186151
• LMPK12070120
• 10-(3-hydroxy-3-methylbutyl)-9-methoxy-6,11a-dihydro-[1]benzouro[3,2-c]chromene-3,6a,8-triol

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	98.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.73%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.66%	97.09%
CHEMBL2535	P11166	Glucose transporter	90.86%	98.75%
CHEMBL236	P41143	Delta opioid receptor	89.46%	99.35%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.09%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.28%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.78%	99.15%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.39%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.44%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.98%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.65%	97.25%

Plants that contains it

• Canavalia rosea

Cross-Links

• PubChem: 13946354
• LOTUS: LTS0012782
• wikiData: Q105013549