sophoronol B

Details

• Internal ID: b1d637df-270f-49b2-8852-65f02cd9ece7
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 3-prenylated isoflavanones
• IUPAC Name: (3S)-3,5,7-trihydroxy-3-[2-(hydroxymethyl)-5-methoxy-2-methylchromen-6-yl]-2H-chromen-4-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2OC)C3(COC4=CC(=CC(=C4C3=O)O)O)O)CO
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2OC)[C@@]3(COC4=CC(=CC(=C4C3=O)O)O)O)CO
• InChI: InChI=1S/C21H20O8/c1-20(9-22)6-5-12-15(29-20)4-3-13(18(12)27-2)21(26)10-28-16-8-11(23)7-14(24)17(16)19(21)25/h3-8,22-24,26H,9-10H2,1-2H3/t20?,21-/m1/s1
• InChI Key: XVFVOIOTKHNXRQ-BPGUCPLFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₈
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.11581759 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 2.00

Synonyms

• CHEMBL552109

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	99.54%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.66%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.73%	93.99%
CHEMBL4208	P20618	Proteasome component C5	93.21%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.58%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.39%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.13%	94.80%
CHEMBL240	Q12809	HERG	86.56%	89.76%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.94%	92.62%
CHEMBL1937	Q92769	Histone deacetylase 2	84.64%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.12%	99.15%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.50%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.32%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.47%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.90%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%

Plants that contains it

• Sophora mollis

Cross-Links

• PubChem: 44233683
• LOTUS: LTS0123983
• wikiData: Q105342855