Cavoxin

Details

• Internal ID: bd157239-2c1b-4461-979d-1a186203aa63
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 2-hydroxy-6-(hydroxymethyl)-4-methoxy-3-[(2E,4E)-octa-2,4-dienoyl]benzoic acid
• InChI: InChI=1S/C17H20O6/c1-3-4-5-6-7-8-12(19)15-13(23-2)9-11(10-18)14(16(15)20)17(21)22/h5-9,18,20H,3-4,10H2,1-2H3,(H,21,22)/b6-5+,8-7+
• InChI Key: NLNHSFBYVSNFRF-BSWSSELBSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

• 101241-17-2
• Benzoic acid, 2-hydroxy-6-(hydroxymethyl)-4-methoxy-3-((2E,4E)-1-oxo-2,4-octadien-1-yl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9158	91.58%
Caco-2	-	0.7218	72.18%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8740	87.40%
OATP2B1 inhibitior	-	0.7169	71.69%
OATP1B1 inhibitior	+	0.7885	78.85%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.8319	83.19%
P-glycoprotein inhibitior	-	0.8702	87.02%
P-glycoprotein substrate	-	0.7668	76.68%
CYP3A4 substrate	+	0.5185	51.85%
CYP2C9 substrate	-	0.7784	77.84%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.5895	58.95%
CYP2C9 inhibition	+	0.5315	53.15%
CYP2C19 inhibition	-	0.5146	51.46%
CYP2D6 inhibition	-	0.8360	83.60%
CYP1A2 inhibition	+	0.5898	58.98%
CYP2C8 inhibition	+	0.5793	57.93%
CYP inhibitory promiscuity	-	0.6620	66.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7376	73.76%
Carcinogenicity (trinary)	Non-required	0.7820	78.20%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.8305	83.05%
Skin irritation	-	0.7665	76.65%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4829	48.29%
Micronuclear	-	0.7667	76.67%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	-	0.6551	65.51%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6637	66.37%
Acute Oral Toxicity (c)	III	0.6066	60.66%
Estrogen receptor binding	+	0.8506	85.06%
Androgen receptor binding	+	0.6011	60.11%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8327	83.27%
Aromatase binding	+	0.8484	84.84%
PPAR gamma	+	0.7942	79.42%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9731	97.31%

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	97.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.21%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.86%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.37%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	89.29%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.51%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.78%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.51%	91.71%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.37%	92.62%
CHEMBL3194	P02766	Transthyretin	81.38%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.97%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6442529
• LOTUS: LTS0031742
• wikiData: Q77501840