Cavoxinin

Details

• Internal ID: a079b496-6dad-4d1b-8057-ca566c242d7d
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-[3-hydroxy-5-methoxy-4-[(2E,4E)-octa-2,4-dienoyl]phenyl]acetic acid
• SMILES (Canonical): CCCC=CC=CC(=O)C1=C(C=C(C=C1OC)CC(=O)O)O
• SMILES (Isomeric): CCC/C=C/C=C/C(=O)C1=C(C=C(C=C1OC)CC(=O)O)O
• InChI: InChI=1S/C17H20O5/c1-3-4-5-6-7-8-13(18)17-14(19)9-12(11-16(20)21)10-15(17)22-2/h5-10,19H,3-4,11H2,1-2H3,(H,20,21)/b6-5+,8-7+
• InChI Key: QTMCMRWMMYEODV-BSWSSELBSA-N
• Popularity: 1 reference 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): 83.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• 109517-71-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9694	96.94%
Caco-2	+	0.5800	58.00%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8845	88.45%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.7937	79.37%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6357	63.57%
P-glycoprotein inhibitior	-	0.8574	85.74%
P-glycoprotein substrate	-	0.7457	74.57%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7672	76.72%
CYP2D6 substrate	-	0.8760	87.60%
CYP3A4 inhibition	-	0.7473	74.73%
CYP2C9 inhibition	-	0.7119	71.19%
CYP2C19 inhibition	-	0.6023	60.23%
CYP2D6 inhibition	-	0.8059	80.59%
CYP1A2 inhibition	-	0.5618	56.18%
CYP2C8 inhibition	+	0.6447	64.47%
CYP inhibitory promiscuity	-	0.8515	85.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6881	68.81%
Carcinogenicity (trinary)	Non-required	0.7296	72.96%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.8125	81.25%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.8997	89.97%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6942	69.42%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7564	75.64%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6854	68.54%
Acute Oral Toxicity (c)	III	0.3941	39.41%
Estrogen receptor binding	+	0.8923	89.23%
Androgen receptor binding	-	0.5060	50.60%
Thyroid receptor binding	+	0.5177	51.77%
Glucocorticoid receptor binding	+	0.8037	80.37%
Aromatase binding	+	0.8355	83.55%
PPAR gamma	+	0.8158	81.58%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9714	97.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.70%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.24%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	89.55%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.00%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.35%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.94%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442871
• LOTUS: LTS0172997
• wikiData: Q105227805