(E)-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoic acid

Details

• Internal ID: 06bb7a86-c967-45cb-b45c-0bcc7282f7f0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-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/h13,15H,6-12H2,1-5H3,(H,21,22)/b14-13+/t15-,20+/m1/s1
• InChI Key: NHBBNJUTJDMMEN-ZEXJRDOXSA-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: 5.90
• Atomic LogP (AlogP): 5.74
• 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	+	0.7948	79.48%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4740	47.40%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8122	81.22%
OATP1B3 inhibitior	-	0.4930	49.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6246	62.46%
P-glycoprotein inhibitior	-	0.7314	73.14%
P-glycoprotein substrate	-	0.8337	83.37%
CYP3A4 substrate	+	0.5624	56.24%
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	-	0.8647	86.47%
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	-	0.6785	67.85%
Skin irritation	-	0.5900	59.00%
Skin corrosion	-	0.9802	98.02%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7426	74.26%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5166	51.66%
skin sensitisation	+	0.7149	71.49%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8562	85.62%
Acute Oral Toxicity (c)	III	0.7276	72.76%
Estrogen receptor binding	+	0.6213	62.13%
Androgen receptor binding	+	0.5822	58.22%
Thyroid receptor binding	+	0.6834	68.34%
Glucocorticoid receptor binding	+	0.6152	61.52%
Aromatase binding	+	0.5975	59.75%
PPAR gamma	+	0.7747	77.47%
Honey bee toxicity	-	0.8946	89.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.47%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.44%	98.95%
CHEMBL2061	P19793	Retinoid X receptor alpha	88.92%	91.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.68%	95.50%
CHEMBL1870	P28702	Retinoid X receptor beta	84.57%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.37%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.14%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.60%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101681766
• LOTUS: LTS0094937
• wikiData: Q105179275