5-(4,5,7a,7b-Tetramethyl-2-oxo-1a,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-4-yl)-3-methylpentanoic acid

Details

• Internal ID: 382ffd3b-ee6f-4f6e-a2b9-681dc19d9217
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: 5-(4,5,7a,7b-tetramethyl-2-oxo-1a,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-4-yl)-3-methylpentanoic acid
• InChI: InChI=1S/C20H32O4/c1-12(10-16(22)23)6-8-18(3)13(2)7-9-19(4)15(18)11-14(21)17-20(19,5)24-17/h12-13,15,17H,6-11H2,1-5H3,(H,22,23)
• InChI Key: ZFGPKQGSVQZRJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 3
• 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	+	0.9340	93.40%
Caco-2	+	0.5107	51.07%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6149	61.49%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8359	83.59%
OATP1B3 inhibitior	+	0.8975	89.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8156	81.56%
P-glycoprotein inhibitior	-	0.6462	64.62%
P-glycoprotein substrate	-	0.7448	74.48%
CYP3A4 substrate	+	0.6211	62.11%
CYP2C9 substrate	+	0.5894	58.94%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.5624	56.24%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.8607	86.07%
CYP2D6 inhibition	-	0.9620	96.20%
CYP1A2 inhibition	-	0.7361	73.61%
CYP2C8 inhibition	-	0.8407	84.07%
CYP inhibitory promiscuity	-	0.9863	98.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7010	70.10%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8880	88.80%
Skin irritation	+	0.5381	53.81%
Skin corrosion	-	0.8875	88.75%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5345	53.45%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5483	54.83%
skin sensitisation	-	0.8470	84.70%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6871	68.71%
Acute Oral Toxicity (c)	III	0.5254	52.54%
Estrogen receptor binding	+	0.8196	81.96%
Androgen receptor binding	+	0.6281	62.81%
Thyroid receptor binding	+	0.7267	72.67%
Glucocorticoid receptor binding	+	0.7443	74.43%
Aromatase binding	+	0.8114	81.14%
PPAR gamma	-	0.5289	52.89%
Honey bee toxicity	-	0.8631	86.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9601	96.01%

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	95.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.19%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.92%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.57%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.24%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.22%	96.47%

Plants that contains it

• Hartwrightia floridana

Cross-Links

• PubChem: 162990710
• LOTUS: LTS0114070
• wikiData: Q105374140