Cavoxinone

Details

• Internal ID: 63c6acc1-b91c-4db5-9f8a-e70e1b68a5a3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-(5-methoxy-4-oxo-2-pent-1-enyl-2,3-dihydrochromen-7-yl)acetic acid
• InChI: InChI=1S/C17H20O5/c1-3-4-5-6-12-10-13(18)17-14(21-2)7-11(9-16(19)20)8-15(17)22-12/h5-8,12H,3-4,9-10H2,1-2H3,(H,19,20)
• InChI Key: OQYGCAGSPRIVIM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₅
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.13107373 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.01
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9853	98.53%
Caco-2	+	0.6445	64.45%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6303	63.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8395	83.95%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6942	69.42%
P-glycoprotein inhibitior	-	0.7863	78.63%
P-glycoprotein substrate	-	0.6824	68.24%
CYP3A4 substrate	+	0.5396	53.96%
CYP2C9 substrate	-	0.7709	77.09%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	-	0.6526	65.26%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.6845	68.45%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.5228	52.28%
CYP2C8 inhibition	-	0.5658	56.58%
CYP inhibitory promiscuity	-	0.7842	78.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7089	70.89%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.9133	91.33%
Skin irritation	-	0.8109	81.09%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5389	53.89%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5214	52.14%
skin sensitisation	-	0.8132	81.32%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6829	68.29%
Acute Oral Toxicity (c)	III	0.4421	44.21%
Estrogen receptor binding	+	0.7156	71.56%
Androgen receptor binding	+	0.5495	54.95%
Thyroid receptor binding	-	0.5306	53.06%
Glucocorticoid receptor binding	+	0.5732	57.32%
Aromatase binding	+	0.5222	52.22%
PPAR gamma	+	0.7121	71.21%
Honey bee toxicity	-	0.8641	86.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9426	94.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.32%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.48%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.52%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.84%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.04%	93.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.69%	97.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.33%	89.50%
CHEMBL2535	P11166	Glucose transporter	80.12%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71334892
• LOTUS: LTS0061771
• wikiData: Q77422773