Onchidal

Details

• Internal ID: ae7c82c3-be1c-40ea-9bca-6fad516232e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dienyl] acetate
• InChI: InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3/b11-9+,15-7+
• InChI Key: BEKQPDFPPJFVJP-AHSQCEKMSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 67656-42-2
• [(1E,3E)-5-(2,2-dimethyl-6-methylidene-cyclohexyl)-3-formyl-penta-1,3-dienyl] acetate
• 2-Butenal, 2-(2-(acetyloxy)ethenyl)-4-(2,2-dimethyl-6-methylenecyclohexyl)-, (E,E)-(+)-
• SCHEMBL285397
• DTXSID90897204
• CHEBI:181394
• AKOS040753371
• [(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-formylpenta-1,3-dienyl] acetate
• C20000
• Q7091960
• [(1E,3E)-5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-ormylpenta-1,3-dienyl] acetate
• [E,(+)]-2-[(E)-2-Acetoxyethenyl]-4-(2,2-dimethyl-6-methylenecyclohexyl)-2-butenal

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.6802	68.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7670	76.70%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8340	83.40%
OATP1B3 inhibitior	-	0.2912	29.12%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4764	47.64%
P-glycoprotein inhibitior	-	0.8972	89.72%
P-glycoprotein substrate	-	0.7901	79.01%
CYP3A4 substrate	+	0.5981	59.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9025	90.25%
CYP3A4 inhibition	-	0.7274	72.74%
CYP2C9 inhibition	-	0.7594	75.94%
CYP2C19 inhibition	-	0.7165	71.65%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.8462	84.62%
CYP2C8 inhibition	+	0.4504	45.04%
CYP inhibitory promiscuity	-	0.7278	72.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6750	67.50%
Carcinogenicity (trinary)	Non-required	0.5250	52.50%
Eye corrosion	-	0.9397	93.97%
Eye irritation	-	0.8949	89.49%
Skin irritation	+	0.5761	57.61%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6987	69.87%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5168	51.68%
skin sensitisation	+	0.7687	76.87%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5614	56.14%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6903	69.03%
Acute Oral Toxicity (c)	III	0.7292	72.92%
Estrogen receptor binding	-	0.7960	79.60%
Androgen receptor binding	-	0.6108	61.08%
Thyroid receptor binding	-	0.5993	59.93%
Glucocorticoid receptor binding	+	0.5696	56.96%
Aromatase binding	+	0.6133	61.33%
PPAR gamma	-	0.5754	57.54%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.87%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.80%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	91.96%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.81%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.14%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6441116
• LOTUS: LTS0053361
• wikiData: Q7091960