3-methyl-5-(1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl)pent-2-enoic acid

Details

• Internal ID: 30306b27-95ac-46e9-b153-225c3e00a072
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 3-methyl-5-(1,2,5,5-tetramethyl-7-oxo-3,4,4a,6-tetrahydro-2H-naphthalen-1-yl)pent-2-enoic acid
• InChI: InChI=1S/C20H30O3/c1-13(10-18(22)23)8-9-20(5)14(2)6-7-16-17(20)11-15(21)12-19(16,3)4/h10-11,14,16H,6-9,12H2,1-5H3,(H,22,23)
• InChI Key: WLZMZARRLMIMRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.78
• H-Bond Acceptor: 2
• 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	+	0.9941	99.41%
Caco-2	+	0.6139	61.39%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8571	85.71%
OATP2B1 inhibitior	-	0.8658	86.58%
OATP1B1 inhibitior	+	0.8545	85.45%
OATP1B3 inhibitior	+	0.8389	83.89%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7348	73.48%
P-glycoprotein inhibitior	-	0.6545	65.45%
P-glycoprotein substrate	-	0.6512	65.12%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.7630	76.30%
CYP2C9 inhibition	-	0.8881	88.81%
CYP2C19 inhibition	-	0.8643	86.43%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.8813	88.13%
CYP2C8 inhibition	-	0.8570	85.70%
CYP inhibitory promiscuity	-	0.8670	86.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6424	64.24%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9368	93.68%
Skin irritation	+	0.6257	62.57%
Skin corrosion	-	0.9623	96.23%
Ames mutagenesis	-	0.6628	66.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7928	79.28%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6139	61.39%
skin sensitisation	+	0.5158	51.58%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8139	81.39%
Acute Oral Toxicity (c)	III	0.8844	88.44%
Estrogen receptor binding	+	0.7616	76.16%
Androgen receptor binding	+	0.5916	59.16%
Thyroid receptor binding	+	0.6080	60.80%
Glucocorticoid receptor binding	+	0.6507	65.07%
Aromatase binding	+	0.7499	74.99%
PPAR gamma	+	0.5500	55.00%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.79%	83.82%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.14%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	81.67%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.29%	91.07%

Plants that contains it

• Relhania acerosa

Cross-Links

• PubChem: 76401280
• LOTUS: LTS0067992
• wikiData: Q105308381