2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetaldehyde

Details

• Internal ID: 6fb53063-fba8-4908-a1d9-02ce8d2883b5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: 2-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]acetaldehyde
• SMILES (Canonical): CC1=CCC2C(CCCC2(C1CC=O)C)(C)C
• SMILES (Isomeric): CC1=CC[C@H]2[C@]([C@@H]1CC=O)(CCCC2(C)C)C
• InChI: InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h6,11,13-14H,5,7-10H2,1-4H3/t13-,14-,16+/m1/s1
• InChI Key: SZWZLWGBWZARPP-FMKPAKJESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O
• Molecular Weight: 234.38 g/mol
• Exact Mass: 234.198365449 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.37
• H-Bond Acceptor: 1
• 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	+	0.9969	99.69%
Caco-2	+	0.8524	85.24%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3526	35.26%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.8420	84.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7862	78.62%
P-glycoprotein inhibitior	-	0.9360	93.60%
P-glycoprotein substrate	-	0.9206	92.06%
CYP3A4 substrate	+	0.5450	54.50%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.7806	78.06%
CYP3A4 inhibition	-	0.8461	84.61%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.6941	69.41%
CYP2D6 inhibition	-	0.9594	95.94%
CYP1A2 inhibition	-	0.8153	81.53%
CYP2C8 inhibition	-	0.7657	76.57%
CYP inhibitory promiscuity	-	0.5487	54.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9666	96.66%
Eye irritation	-	0.7247	72.47%
Skin irritation	-	0.5230	52.30%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6732	67.32%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5798	57.98%
skin sensitisation	+	0.8752	87.52%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.7614	76.14%
Estrogen receptor binding	-	0.7280	72.80%
Androgen receptor binding	-	0.5991	59.91%
Thyroid receptor binding	-	0.6642	66.42%
Glucocorticoid receptor binding	-	0.7626	76.26%
Aromatase binding	-	0.7737	77.37%
PPAR gamma	-	0.6028	60.28%
Honey bee toxicity	-	0.8783	87.83%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	96.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.25%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.55%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.27%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%

Plants that contains it

• Acritopappus confertus

Cross-Links

• PubChem: 101288296
• LOTUS: LTS0177840
• wikiData: Q105264451