(2,5-Dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl) acetate

Details

• Internal ID: d7eab435-7526-4440-8ca2-bdb4278ce9a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2,5-dimethyl-4,6-dioxo-8-propan-2-yl-1,7,8,8a-tetrahydronaphthalen-1-yl) acetate
• InChI: InChI=1S/C17H22O4/c1-8(2)12-7-13(19)10(4)15-14(20)6-9(3)17(16(12)15)21-11(5)18/h6,8,12,16-17H,7H2,1-5H3
• InChI Key: IMPYLWTUBJWLNC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• 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	+	1.0000	100.00%
Caco-2	+	0.6342	63.42%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8163	81.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7021	70.21%
P-glycoprotein inhibitior	-	0.8224	82.24%
P-glycoprotein substrate	-	0.6804	68.04%
CYP3A4 substrate	+	0.5265	52.65%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9017	90.17%
CYP3A4 inhibition	-	0.7513	75.13%
CYP2C9 inhibition	-	0.7887	78.87%
CYP2C19 inhibition	-	0.7670	76.70%
CYP2D6 inhibition	-	0.8205	82.05%
CYP1A2 inhibition	-	0.7405	74.05%
CYP2C8 inhibition	-	0.9420	94.20%
CYP inhibitory promiscuity	-	0.6573	65.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8404	84.04%
Carcinogenicity (trinary)	Non-required	0.5928	59.28%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.6163	61.63%
Skin irritation	-	0.6939	69.39%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6473	64.73%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	+	0.4878	48.78%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5977	59.77%
Acute Oral Toxicity (c)	III	0.6867	68.67%
Estrogen receptor binding	-	0.6481	64.81%
Androgen receptor binding	+	0.6282	62.82%
Thyroid receptor binding	-	0.6514	65.14%
Glucocorticoid receptor binding	-	0.5655	56.55%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.6804	68.04%
Honey bee toxicity	-	0.7711	77.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7350	73.50%
Fish aquatic toxicity	+	0.9931	99.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.95%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.64%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	83.61%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.62%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.47%	85.14%

Plants that contains it

• Curcuma parviflora

Cross-Links

• PubChem: 74833621
• LOTUS: LTS0005389
• wikiData: Q105115849