4,4,7a-Trimethyl-2-oxo-3,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-1a-carboxylic acid

Details

• Internal ID: 8716bb1e-4096-4662-8243-8210dd9191ed
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 4,4,7a-trimethyl-2-oxo-3,3a,5,6,7,7b-hexahydronaphtho[1,2-b]oxirene-1a-carboxylic acid
• InChI: InChI=1S/C14H20O4/c1-12(2)5-4-6-13(3)8(12)7-9(15)14(11(16)17)10(13)18-14/h8,10H,4-7H2,1-3H3,(H,16,17)
• InChI Key: AEPZLWFMQFYXES-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.90 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9341	93.41%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7079	70.79%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9553	95.53%
P-glycoprotein inhibitior	-	0.8993	89.93%
P-glycoprotein substrate	-	0.9613	96.13%
CYP3A4 substrate	+	0.5256	52.56%
CYP2C9 substrate	+	0.5894	58.94%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.7481	74.81%
CYP2C9 inhibition	-	0.8253	82.53%
CYP2C19 inhibition	-	0.8395	83.95%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	-	0.7826	78.26%
CYP inhibitory promiscuity	-	0.9889	98.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6880	68.80%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.7708	77.08%
Skin irritation	-	0.5436	54.36%
Skin corrosion	-	0.8771	87.71%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8722	87.22%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5708	57.08%
skin sensitisation	-	0.7936	79.36%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	+	0.5765	57.65%
Androgen receptor binding	+	0.5727	57.27%
Thyroid receptor binding	-	0.5998	59.98%
Glucocorticoid receptor binding	-	0.5573	55.73%
Aromatase binding	-	0.6309	63.09%
PPAR gamma	+	0.6560	65.60%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	93.60%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.00%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.33%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.96%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.39%	96.38%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.24%	85.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.04%	93.04%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.21%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72988272
• LOTUS: LTS0095058
• wikiData: Q104085168