(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid

Details

• Internal ID: 4da9c826-4e7e-4449-b8b6-8b285664f6f7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-6-oxo-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
• InChI: InChI=1S/C19H30O3/c1-12(11-18(21)22)9-10-19(4)13(2)5-6-15-14(3)17(20)8-7-16(15)19/h12-13,16H,5-11H2,1-4H3,(H,21,22)/t12-,13-,16+,19+/m1/s1
• InChI Key: QDQZGMMYQOVBSE-LYMQGIMYSA-N
• Popularity: 2 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: 4.00
• 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	+	0.9948	99.48%
Caco-2	+	0.7980	79.80%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8246	82.46%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8981	89.81%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5330	53.30%
P-glycoprotein inhibitior	-	0.6510	65.10%
P-glycoprotein substrate	-	0.7437	74.37%
CYP3A4 substrate	+	0.5701	57.01%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7072	70.72%
CYP2C9 inhibition	-	0.9212	92.12%
CYP2C19 inhibition	-	0.9059	90.59%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.9250	92.50%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.9186	91.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6300	63.00%
Eye corrosion	-	0.9955	99.55%
Eye irritation	-	0.6605	66.05%
Skin irritation	+	0.7284	72.84%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6908	69.08%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5642	56.42%
skin sensitisation	-	0.6238	62.38%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6714	67.14%
Acute Oral Toxicity (c)	III	0.8712	87.12%
Estrogen receptor binding	+	0.8441	84.41%
Androgen receptor binding	+	0.6138	61.38%
Thyroid receptor binding	+	0.6596	65.96%
Glucocorticoid receptor binding	+	0.7412	74.12%
Aromatase binding	+	0.6294	62.94%
PPAR gamma	+	0.6709	67.09%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.40%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.67%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	87.75%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	87.54%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.80%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.98%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.74%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.95%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.34%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.33%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.27%	99.23%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.91%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163078550
• LOTUS: LTS0032852
• wikiData: Q105218940