(E)-5-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

Details

• Internal ID: a0db05ba-93a6-40cc-a87b-847deef7f118
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-5-[(1S,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• InChI: InChI=1S/C20H32O2/c1-14(13-18(21)22)10-12-20(5)15(2)8-9-16-17(20)7-6-11-19(16,3)4/h7,13,15-16H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t15-,16-,20+/m1/s1
• InChI Key: MGPKXJKHLWQNJH-ZAZHKSMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6847	68.47%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4740	47.40%
OATP2B1 inhibitior	-	0.8650	86.50%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	-	0.4930	49.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6626	66.26%
P-glycoprotein inhibitior	-	0.6528	65.28%
P-glycoprotein substrate	-	0.7133	71.33%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.9180	91.80%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.5688	56.88%
CYP2C19 inhibition	+	0.5151	51.51%
CYP2D6 inhibition	-	0.9349	93.49%
CYP1A2 inhibition	-	0.8361	83.61%
CYP2C8 inhibition	-	0.7260	72.60%
CYP inhibitory promiscuity	-	0.6916	69.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6522	65.22%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8693	86.93%
Skin irritation	-	0.5900	59.00%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.7328	73.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7667	76.67%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6459	64.59%
skin sensitisation	+	0.7149	71.49%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8151	81.51%
Acute Oral Toxicity (c)	III	0.7276	72.76%
Estrogen receptor binding	+	0.7703	77.03%
Androgen receptor binding	-	0.4813	48.13%
Thyroid receptor binding	+	0.6793	67.93%
Glucocorticoid receptor binding	+	0.6862	68.62%
Aromatase binding	+	0.7338	73.38%
PPAR gamma	+	0.6765	67.65%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.74%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.42%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.57%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.70%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.73%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.26%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.25%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.28%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101681768
• LOTUS: LTS0271221
• wikiData: Q105163481