5-(5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoic acid

Details

• Internal ID: 91488655-9caa-42f9-81d1-2f2bb5738f20
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-(5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)-3-methylpentanoic acid
• InChI: InChI=1S/C19H30O3/c1-13(10-17(21)22)6-7-14-11-15(20)12-16-18(2,3)8-5-9-19(14,16)4/h11,13,16H,5-10,12H2,1-4H3,(H,21,22)
• InChI Key: LVXMZSNPIXUAFS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.6697	66.97%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8423	84.23%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7167	71.67%
P-glycoprotein inhibitior	-	0.7343	73.43%
P-glycoprotein substrate	-	0.7558	75.58%
CYP3A4 substrate	+	0.5602	56.02%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7069	70.69%
CYP2C9 inhibition	-	0.9072	90.72%
CYP2C19 inhibition	-	0.8970	89.70%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.9483	94.83%
CYP2C8 inhibition	-	0.8655	86.55%
CYP inhibitory promiscuity	-	0.8941	89.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.9954	99.54%
Eye irritation	-	0.7638	76.38%
Skin irritation	+	0.6709	67.09%
Skin corrosion	-	0.9596	95.96%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5868	58.68%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	+	0.5590	55.90%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	III	0.8727	87.27%
Estrogen receptor binding	-	0.5800	58.00%
Androgen receptor binding	+	0.6389	63.89%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	-	0.4691	46.91%
Aromatase binding	-	0.5663	56.63%
PPAR gamma	+	0.7618	76.18%
Honey bee toxicity	-	0.9096	90.96%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.20%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.60%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	91.16%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.80%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.22%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.87%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.39%	94.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.98%	94.00%

Plants that contains it

• Grindelia havardii

Cross-Links

• PubChem: 162908135
• LOTUS: LTS0153924
• wikiData: Q105158121