Severibuxine

Details

• Internal ID: 1150c0d9-b5b6-45f8-a8eb-ee77c28b03ff
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines
• IUPAC Name: 3,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-6-hydroxy-1H-quinoline-2,4-dione
• InChI: InChI=1S/C29H39NO3/c1-20(2)9-7-11-22(5)15-17-29(18-16-23(6)12-8-10-21(3)4)27(32)25-19-24(31)13-14-26(25)30-28(29)33/h9-10,13-16,19,31H,7-8,11-12,17-18H2,1-6H3,(H,30,33)/b22-15+,23-16+
• InChI Key: SHPNXUNENDVMRG-QAOSGDJLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₉NO₃
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.29299411 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.68
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• AKOS040763240
• 219998-24-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	-	0.7160	71.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7180	71.80%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8285	82.85%
OATP1B3 inhibitior	+	0.9201	92.01%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.8364	83.64%
P-glycoprotein substrate	-	0.7475	74.75%
CYP3A4 substrate	+	0.5453	54.53%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.7101	71.01%
CYP2C9 inhibition	-	0.5097	50.97%
CYP2C19 inhibition	+	0.5495	54.95%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	+	0.5975	59.75%
CYP2C8 inhibition	-	0.6856	68.56%
CYP inhibitory promiscuity	+	0.5568	55.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6388	63.88%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.8852	88.52%
Skin irritation	-	0.7909	79.09%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8163	81.63%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8159	81.59%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6886	68.86%
Acute Oral Toxicity (c)	III	0.6060	60.60%
Estrogen receptor binding	+	0.6789	67.89%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	+	0.7246	72.46%
Glucocorticoid receptor binding	+	0.7992	79.92%
Aromatase binding	+	0.7013	70.13%
PPAR gamma	+	0.7064	70.64%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	97.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.24%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.67%	94.75%
CHEMBL4208	P20618	Proteasome component C5	89.07%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL301	P24941	Cyclin-dependent kinase 2	87.13%	91.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.98%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.62%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.30%	93.40%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.79%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.64%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.79%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.18%	93.10%

Plants that contains it

• Atalantia buxifolia

Cross-Links

• PubChem: 10551499
• LOTUS: LTS0156891
• wikiData: Q105253117