4a-Methyl-5-oxo-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde

Details

• Internal ID: e7cc901b-51fd-4fc1-8a54-0be8ca0e7ee4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: 4a-methyl-5-oxo-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carbaldehyde
• SMILES (Canonical): CC(C)C1CCC(=O)C2(C1C=C(CC2)C=O)C
• SMILES (Isomeric): CC(C)C1CCC(=O)C2(C1C=C(CC2)C=O)C
• InChI: InChI=1S/C15H22O2/c1-10(2)12-4-5-14(17)15(3)7-6-11(9-16)8-13(12)15/h8-10,12-13H,4-7H2,1-3H3
• InChI Key: VKUYCCPIQATDME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• 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	+	0.8715	87.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8420	84.20%
P-glycoprotein inhibitior	-	0.9090	90.90%
P-glycoprotein substrate	-	0.9342	93.42%
CYP3A4 substrate	+	0.5101	51.01%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.7930	79.30%
CYP2C9 inhibition	-	0.8488	84.88%
CYP2C19 inhibition	-	0.5510	55.10%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8831	88.31%
CYP2C8 inhibition	-	0.9389	93.89%
CYP inhibitory promiscuity	-	0.8204	82.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5192	51.92%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.8384	83.84%
Skin irritation	+	0.5447	54.47%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4344	43.44%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7041	70.41%
skin sensitisation	+	0.8210	82.10%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.4838	48.38%
Acute Oral Toxicity (c)	III	0.7037	70.37%
Estrogen receptor binding	-	0.6419	64.19%
Androgen receptor binding	-	0.5888	58.88%
Thyroid receptor binding	-	0.6853	68.53%
Glucocorticoid receptor binding	-	0.4767	47.67%
Aromatase binding	-	0.7353	73.53%
PPAR gamma	-	0.7911	79.11%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.23%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.40%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.37%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.71%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL1871	P10275	Androgen Receptor	83.86%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.00%	99.23%
CHEMBL4072	P07858	Cathepsin B	80.79%	93.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.78%	97.09%

Plants that contains it

• Cosmos sulphureus

Cross-Links

• PubChem: 162843663
• LOTUS: LTS0166393
• wikiData: Q105288106