[4-Acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate

Details

• Internal ID: 3af9d41c-d0ba-4313-9784-7e877204a7b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [4-acetyloxy-3-(acetyloxymethylidene)-4,7,11-trimethyldodeca-1,6-dien-8-ynyl] acetate
• InChI: InChI=1S/C22H30O6/c1-16(2)9-8-10-17(3)11-13-22(7,28-20(6)25)21(15-27-19(5)24)12-14-26-18(4)23/h11-12,14-16H,9,13H2,1-7H3
• InChI Key: MHQRAJZYDRZVOC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.22
• H-Bond Acceptor: 6
• 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	+	0.9769	97.69%
Caco-2	+	0.6034	60.34%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7027	70.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9228	92.28%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9506	95.06%
P-glycoprotein inhibitior	+	0.6477	64.77%
P-glycoprotein substrate	-	0.6186	61.86%
CYP3A4 substrate	+	0.5806	58.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8777	87.77%
CYP3A4 inhibition	-	0.7446	74.46%
CYP2C9 inhibition	-	0.7524	75.24%
CYP2C19 inhibition	-	0.7163	71.63%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.8494	84.94%
CYP2C8 inhibition	-	0.6660	66.60%
CYP inhibitory promiscuity	-	0.7283	72.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6051	60.51%
Carcinogenicity (trinary)	Non-required	0.5432	54.32%
Eye corrosion	-	0.7035	70.35%
Eye irritation	-	0.8874	88.74%
Skin irritation	+	0.5166	51.66%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4192	41.92%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	+	0.7153	71.53%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5987	59.87%
Acute Oral Toxicity (c)	IV	0.5298	52.98%
Estrogen receptor binding	+	0.7246	72.46%
Androgen receptor binding	-	0.5574	55.74%
Thyroid receptor binding	+	0.6994	69.94%
Glucocorticoid receptor binding	+	0.6498	64.98%
Aromatase binding	+	0.5969	59.69%
PPAR gamma	+	0.6516	65.16%
Honey bee toxicity	-	0.7317	73.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9696	96.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.86%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.25%	89.34%
CHEMBL4822	P56817	Beta-secretase 1	88.19%	97.35%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.41%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.68%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.33%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.68%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.63%	89.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.34%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.39%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.26%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.75%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163004723
• LOTUS: LTS0274307
• wikiData: Q105163988