(2-Acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl) acetate

Details

• Internal ID: 434fe9e9-5eea-4a53-b838-610285cf547e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters
• IUPAC Name: (2-acetyl-3a-methyl-1,6,7,7a-tetrahydroinden-4-yl) acetate
• SMILES (Canonical): CC(=O)C1=CC2(C(C1)CCC=C2OC(=O)C)C
• SMILES (Isomeric): CC(=O)C1=CC2(C(C1)CCC=C2OC(=O)C)C
• InChI: InChI=1S/C14H18O3/c1-9(15)11-7-12-5-4-6-13(17-10(2)16)14(12,3)8-11/h6,8,12H,4-5,7H2,1-3H3
• InChI Key: OATRFOOJZKLEPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.6793	67.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7629	76.29%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9587	95.87%
MATE1 inhibitior	+	0.7800	78.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	+	0.5351	53.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.8009	80.09%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.7897	78.97%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.7327	73.27%
CYP2C8 inhibition	-	0.7445	74.45%
CYP inhibitory promiscuity	-	0.7941	79.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4948	49.48%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.5537	55.37%
Skin irritation	+	0.6024	60.24%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3804	38.04%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	+	0.5927	59.27%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.8267	82.67%
Acute Oral Toxicity (c)	III	0.7211	72.11%
Estrogen receptor binding	-	0.6060	60.60%
Androgen receptor binding	-	0.6102	61.02%
Thyroid receptor binding	-	0.7787	77.87%
Glucocorticoid receptor binding	-	0.6321	63.21%
Aromatase binding	-	0.6191	61.91%
PPAR gamma	-	0.7279	72.79%
Honey bee toxicity	-	0.7806	78.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.9922	99.22%

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	97.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.29%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.26%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.57%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.38%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.18%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.00%	95.89%

Plants that contains it

• Ligularia lapathifolia

Cross-Links

• PubChem: 163030676
• LOTUS: LTS0206975
• wikiData: Q105188805