(3S)-ferreirin

Details

• Internal ID: 93022ba2-f582-4a53-9277-7ad06b3f862f
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids
• IUPAC Name: (3S)-5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O
• SMILES (Isomeric): COC1=CC(=C(C=C1)[C@H]2COC3=CC(=CC(=C3C2=O)O)O)O
• InChI: InChI=1S/C16H14O6/c1-21-9-2-3-10(12(18)6-9)11-7-22-14-5-8(17)4-13(19)15(14)16(11)20/h2-6,11,17-19H,7H2,1H3/t11-/m1/s1
• InChI Key: CBEPNYOFLRIAGR-LLVKDONJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.50

Synonyms

• CHEMBL403383

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	98.97%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.21%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.34%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.76%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	91.90%	96.12%
CHEMBL4208	P20618	Proteasome component C5	91.64%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.30%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.65%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.91%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.75%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL2535	P11166	Glucose transporter	87.05%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.50%	93.40%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	85.68%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.72%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.65%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	82.68%	94.73%
CHEMBL240	Q12809	HERG	81.39%	89.76%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.03%	91.07%

Plants that contains it

• Gynerium sagittatum

Cross-Links

• PubChem: 44446883
• LOTUS: LTS0069386
• wikiData: Q104952281