Khusinol E

Details

• Internal ID: 8de00ed1-bc95-4e22-97b4-703ebdee8fd4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R)-6-oxo-4-propan-2-yl-3,4,7,8-tetrahydro-2H-naphthalene-1-carboxylic acid
• InChI: InChI=1S/C14H18O3/c1-8(2)10-5-6-12(14(16)17)11-4-3-9(15)7-13(10)11/h7-8,10H,3-6H2,1-2H3,(H,16,17)/t10-/m1/s1
• InChI Key: REMXGBXOFDECAF-SNVBAGLBSA-N
• Popularity: 2 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): 54.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• 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	+	0.7898	78.98%
Blood Brain Barrier	-	0.6065	60.65%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.9020	90.20%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8834	88.34%
P-glycoprotein inhibitior	-	0.9516	95.16%
P-glycoprotein substrate	-	0.7919	79.19%
CYP3A4 substrate	-	0.6042	60.42%
CYP2C9 substrate	-	0.7627	76.27%
CYP2D6 substrate	-	0.9063	90.63%
CYP3A4 inhibition	-	0.8930	89.30%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.8650	86.50%
CYP2D6 inhibition	-	0.8795	87.95%
CYP1A2 inhibition	-	0.7954	79.54%
CYP2C8 inhibition	-	0.9645	96.45%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9712	97.12%
Eye irritation	+	0.6102	61.02%
Skin irritation	-	0.6346	63.46%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6813	68.13%
skin sensitisation	+	0.5523	55.23%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8188	81.88%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7420	74.20%
Acute Oral Toxicity (c)	III	0.6679	66.79%
Estrogen receptor binding	-	0.8663	86.63%
Androgen receptor binding	+	0.5384	53.84%
Thyroid receptor binding	-	0.6966	69.66%
Glucocorticoid receptor binding	-	0.4667	46.67%
Aromatase binding	-	0.8832	88.32%
PPAR gamma	-	0.7182	71.82%
Honey bee toxicity	-	0.9690	96.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9926	99.26%

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	93.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.93%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.94%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.18%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.70%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.03%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.86%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.17%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.84%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.79%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.03%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590227
• LOTUS: LTS0233512
• wikiData: Q105234964