2-[4-Methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]but-2-enedial

Details

• Internal ID: be73ac78-a940-49de-a549-34ea68152a8f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: 2-[4-methyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-enyl]but-2-enedial
• SMILES (Canonical): CC1=CCCC(C1CCC(=CCCC(=CC=O)C=O)C)(C)C
• SMILES (Isomeric): CC1=CCCC(C1CCC(=CCCC(=CC=O)C=O)C)(C)C
• InChI: InChI=1S/C20H30O2/c1-16(7-5-9-18(15-22)12-14-21)10-11-19-17(2)8-6-13-20(19,3)4/h7-8,12,14-15,19H,5-6,9-11,13H2,1-4H3
• InChI Key: RWNRWEHDBKWVOP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.5211	52.11%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5860	58.60%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	-	0.2708	27.08%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9151	91.51%
P-glycoprotein inhibitior	-	0.7355	73.55%
P-glycoprotein substrate	-	0.6690	66.90%
CYP3A4 substrate	+	0.5998	59.98%
CYP2C9 substrate	-	0.6236	62.36%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.8905	89.05%
CYP2C9 inhibition	-	0.8305	83.05%
CYP2C19 inhibition	-	0.8292	82.92%
CYP2D6 inhibition	-	0.9430	94.30%
CYP1A2 inhibition	-	0.8016	80.16%
CYP2C8 inhibition	-	0.5668	56.68%
CYP inhibitory promiscuity	-	0.6986	69.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5842	58.42%
Eye corrosion	-	0.9040	90.40%
Eye irritation	-	0.8748	87.48%
Skin irritation	+	0.6128	61.28%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3645	36.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	+	0.8890	88.90%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5999	59.99%
Acute Oral Toxicity (c)	III	0.6823	68.23%
Estrogen receptor binding	+	0.5273	52.73%
Androgen receptor binding	-	0.7246	72.46%
Thyroid receptor binding	+	0.7232	72.32%
Glucocorticoid receptor binding	+	0.6663	66.63%
Aromatase binding	-	0.5830	58.30%
PPAR gamma	+	0.8282	82.82%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9970	99.70%

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	94.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.06%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.66%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	85.31%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.75%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73802236
• LOTUS: LTS0156549
• wikiData: Q105246629