Acarenoic acid

Details

• Internal ID: ec7cdca5-b560-4b37-928e-a2d0a487b34a
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,6S)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid
• InChI: InChI=1S/C17H28O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h14-15H,2-12H2,1H3,(H,18,19)/t14-,15+/m0/s1
• InChI Key: AMRFXZBKMJOJJA-LSDHHAIUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.6215	62.15%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7776	77.76%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8718	87.18%
P-glycoprotein inhibitior	-	0.8057	80.57%
P-glycoprotein substrate	-	0.8265	82.65%
CYP3A4 substrate	-	0.5432	54.32%
CYP2C9 substrate	+	0.6257	62.57%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.6392	63.92%
CYP2C9 inhibition	-	0.9303	93.03%
CYP2C19 inhibition	-	0.7484	74.84%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.8672	86.72%
CYP2C8 inhibition	-	0.7639	76.39%
CYP inhibitory promiscuity	-	0.9432	94.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9215	92.15%
Carcinogenicity (trinary)	Non-required	0.7131	71.31%
Eye corrosion	-	0.9706	97.06%
Eye irritation	+	0.6443	64.43%
Skin irritation	-	0.5404	54.04%
Skin corrosion	-	0.9283	92.83%
Ames mutagenesis	-	0.8878	88.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5443	54.43%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6655	66.55%
skin sensitisation	-	0.7167	71.67%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5925	59.25%
Acute Oral Toxicity (c)	III	0.7020	70.20%
Estrogen receptor binding	+	0.5839	58.39%
Androgen receptor binding	-	0.6069	60.69%
Thyroid receptor binding	+	0.5975	59.75%
Glucocorticoid receptor binding	-	0.5083	50.83%
Aromatase binding	-	0.7638	76.38%
PPAR gamma	+	0.6418	64.18%
Honey bee toxicity	-	0.9773	97.73%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7323	73.23%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	93.45%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.65%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.05%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	87.97%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	87.14%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.20%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.85%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.20%	93.56%
CHEMBL299	P17252	Protein kinase C alpha	83.04%	98.03%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.55%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.39%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.92%	95.50%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.41%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101967121
• LOTUS: LTS0267984
• wikiData: Q77310225