[4-Acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate

Details

• Internal ID: 4f3c2dd0-36fb-4c12-9980-b09fbda6ecc4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [4-acetyloxy-3-(acetyloxymethylidene)-7,11-dimethyldodeca-1,6,10-trienyl] acetate
• InChI: InChI=1S/C21H30O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h8,10,12-14,21H,7,9,11H2,1-6H3
• InChI Key: MSBZHQYYFGFGFP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.6853	68.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7594	75.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9161	91.61%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9481	94.81%
P-glycoprotein inhibitior	+	0.8179	81.79%
P-glycoprotein substrate	-	0.8431	84.31%
CYP3A4 substrate	+	0.5436	54.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.8265	82.65%
CYP2C9 inhibition	-	0.7714	77.14%
CYP2C19 inhibition	-	0.7757	77.57%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.8042	80.42%
CYP2C8 inhibition	-	0.7764	77.64%
CYP inhibitory promiscuity	-	0.8083	80.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5323	53.23%
Carcinogenicity (trinary)	Non-required	0.6204	62.04%
Eye corrosion	-	0.6907	69.07%
Eye irritation	-	0.8507	85.07%
Skin irritation	-	0.5360	53.60%
Skin corrosion	-	0.9918	99.18%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7346	73.46%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6066	60.66%
skin sensitisation	-	0.7721	77.21%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5884	58.84%
Acute Oral Toxicity (c)	III	0.6032	60.32%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	-	0.7234	72.34%
Thyroid receptor binding	+	0.5894	58.94%
Glucocorticoid receptor binding	+	0.6533	65.33%
Aromatase binding	-	0.6811	68.11%
PPAR gamma	-	0.5613	56.13%
Honey bee toxicity	-	0.6981	69.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	94.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.06%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.01%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.15%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	85.81%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.74%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.47%	93.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.05%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	81.03%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.30%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72781829
• LOTUS: LTS0141068
• wikiData: Q105171080