2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalene-1-carbaldehyde

Details

• Internal ID: 355b635b-a4ab-49bd-b23d-c4dc7eb2fb09
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC(=O)C2C(CCCC2(C1C=O)C)(C)C
• SMILES (Isomeric): CC1=CC(=O)C2C(CCCC2(C1C=O)C)(C)C
• InChI: InChI=1S/C15H22O2/c1-10-8-12(17)13-14(2,3)6-5-7-15(13,4)11(10)9-16/h8-9,11,13H,5-7H2,1-4H3
• InChI Key: VBPAVCXYWPAVHG-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: 2.90
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.8728	87.28%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6514	65.14%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.8054	80.54%
OATP1B3 inhibitior	+	0.9168	91.68%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8759	87.59%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.9133	91.33%
CYP3A4 substrate	+	0.5383	53.83%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.9056	90.56%
CYP2C9 inhibition	-	0.7332	73.32%
CYP2C19 inhibition	-	0.5185	51.85%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	-	0.7722	77.22%
CYP2C8 inhibition	-	0.9086	90.86%
CYP inhibitory promiscuity	-	0.6968	69.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5108	51.08%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.7120	71.20%
Skin irritation	+	0.5475	54.75%
Skin corrosion	-	0.9614	96.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5345	53.45%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5824	58.24%
skin sensitisation	+	0.8636	86.36%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6402	64.02%
Acute Oral Toxicity (c)	III	0.7386	73.86%
Estrogen receptor binding	-	0.5330	53.30%
Androgen receptor binding	-	0.5179	51.79%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.7230	72.30%
Aromatase binding	-	0.8433	84.33%
PPAR gamma	-	0.7889	78.89%
Honey bee toxicity	-	0.9227	92.27%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9906	99.06%

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	94.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.32%	91.11%
CHEMBL1871	P10275	Androgen Receptor	90.29%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.28%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.91%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.50%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.02%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 75226457
• LOTUS: LTS0027770
• wikiData: Q105283395