(7-Hydroxy-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl) acetate

Details

• Internal ID: c89e3c6a-d203-40f0-aae0-d4a43ccf3b74
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (7-hydroxy-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl) acetate
• InChI: InChI=1S/C14H18O4/c1-8-13(18-9(2)15)5-4-10-6-11(16)12(17)7-14(8,10)3/h6-8,13,17H,4-5H2,1-3H3
• InChI Key: RGZMLCYGPLYWJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 4
• 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	+	0.9900	99.00%
Caco-2	+	0.6949	69.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8351	83.51%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	+	0.7400	74.00%
OCT2 inhibitior	-	0.8271	82.71%
BSEP inhibitior	-	0.8306	83.06%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8668	86.68%
CYP3A4 substrate	+	0.6260	62.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9037	90.37%
CYP3A4 inhibition	-	0.8206	82.06%
CYP2C9 inhibition	-	0.9115	91.15%
CYP2C19 inhibition	-	0.9356	93.56%
CYP2D6 inhibition	-	0.8906	89.06%
CYP1A2 inhibition	-	0.7572	75.72%
CYP2C8 inhibition	-	0.8296	82.96%
CYP inhibitory promiscuity	-	0.9345	93.45%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8322	83.22%
Skin irritation	+	0.5769	57.69%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.6628	66.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4775	47.75%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5731	57.31%
skin sensitisation	-	0.6218	62.18%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5662	56.62%
Acute Oral Toxicity (c)	III	0.6779	67.79%
Estrogen receptor binding	+	0.6446	64.46%
Androgen receptor binding	+	0.5335	53.35%
Thyroid receptor binding	-	0.5160	51.60%
Glucocorticoid receptor binding	-	0.6148	61.48%
Aromatase binding	-	0.7855	78.55%
PPAR gamma	-	0.7543	75.43%
Honey bee toxicity	-	0.8922	89.22%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9656	96.56%

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	97.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.20%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.35%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.69%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.39%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.02%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.83%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%

Plants that contains it

• Ligularia przewalskii

Cross-Links

• PubChem: 163002801
• LOTUS: LTS0262390
• wikiData: Q105236173