5-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal

Details

• Internal ID: 1a2fabb7-67f1-4f85-b535-8c58c1c7dd29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-methylpenta-2,4-dienal
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=O)C
• SMILES (Isomeric): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=O)C
• InChI: InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3
• InChI Key: YMYPOEDCYSNBAO-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): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9363	93.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7261	72.61%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9750	97.50%
P-glycoprotein substrate	-	0.8081	80.81%
CYP3A4 substrate	+	0.5766	57.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.8941	89.41%
CYP2C9 inhibition	-	0.9074	90.74%
CYP2C19 inhibition	-	0.8071	80.71%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	-	0.9162	91.62%
CYP2C8 inhibition	-	0.8627	86.27%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7057	70.57%
Carcinogenicity (trinary)	Non-required	0.5606	56.06%
Eye corrosion	-	0.9431	94.31%
Eye irritation	-	0.8417	84.17%
Skin irritation	+	0.6254	62.54%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5492	54.92%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6230	62.30%
skin sensitisation	+	0.9201	92.01%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.6950	69.50%
Acute Oral Toxicity (c)	III	0.8385	83.85%
Estrogen receptor binding	-	0.7047	70.47%
Androgen receptor binding	-	0.7401	74.01%
Thyroid receptor binding	-	0.5095	50.95%
Glucocorticoid receptor binding	-	0.7062	70.62%
Aromatase binding	-	0.5302	53.02%
PPAR gamma	+	0.5670	56.70%
Honey bee toxicity	-	0.8636	86.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8802	88.02%

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	94.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.25%	100.00%
CHEMBL1870	P28702	Retinoid X receptor beta	82.32%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.18%	98.95%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 85369578
• LOTUS: LTS0210118
• wikiData: Q105350811