Lsrliqnncdcojg-cdmkhqonsa-

Details

• Internal ID: 65ac2867-4e54-4239-be2a-fa33d1471804
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (4S,7R,7aS)-7a-hydroxy-7-methyl-4-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one
• InChI: InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11+,13+/m1/s1
• InChI Key: LSRLIQNNCDCOJG-CDMKHQONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• LSRLIQNNCDCOJG-CDMKHQONSA-
• InChI=1/C13H20O2/c1-8(2)11-5-4-9(3)13(15)7-10(14)6-12(11)13/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11+,13+/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8092	80.92%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7086	70.86%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9595	95.95%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.9578	95.78%
P-glycoprotein substrate	-	0.7436	74.36%
CYP3A4 substrate	-	0.5276	52.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9236	92.36%
CYP2C9 inhibition	-	0.8391	83.91%
CYP2C19 inhibition	-	0.6901	69.01%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7701	77.01%
CYP2C8 inhibition	-	0.9856	98.56%
CYP inhibitory promiscuity	-	0.8890	88.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Warning	0.4796	47.96%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7762	77.62%
Skin irritation	+	0.7380	73.80%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	+	0.5030	50.30%
Human Ether-a-go-go-Related Gene inhibition	-	0.3863	38.63%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5480	54.80%
skin sensitisation	+	0.5054	50.54%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8067	80.67%
Acute Oral Toxicity (c)	III	0.5516	55.16%
Estrogen receptor binding	-	0.7492	74.92%
Androgen receptor binding	-	0.5985	59.85%
Thyroid receptor binding	-	0.7185	71.85%
Glucocorticoid receptor binding	-	0.7805	78.05%
Aromatase binding	-	0.8949	89.49%
PPAR gamma	-	0.8725	87.25%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9750	97.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.12%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.92%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.03%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.91%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.65%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.60%	97.09%
CHEMBL4208	P20618	Proteasome component C5	83.34%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.91%	85.14%
CHEMBL1871	P10275	Androgen Receptor	82.23%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11622578
• LOTUS: LTS0053050
• wikiData: Q104913229