[3-(Acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate

Details

• Internal ID: 36fa169f-7903-444c-8a6d-d912ae4ee098
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10,14-tetraenyl] acetate
• InChI: InChI=1S/C24H36O4/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-24(18-28-23(6)26)16-17-27-22(5)25/h10,12,14,16-18H,7-9,11,13,15H2,1-6H3
• InChI Key: JPYKBSDTHJGBJW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 6.71
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.6454	64.54%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6927	69.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.8985	89.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9839	98.39%
P-glycoprotein inhibitior	+	0.8947	89.47%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.9202	92.02%
CYP2C9 inhibition	-	0.7911	79.11%
CYP2C19 inhibition	-	0.8576	85.76%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.8555	85.55%
CYP inhibitory promiscuity	-	0.8192	81.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5823	58.23%
Carcinogenicity (trinary)	Non-required	0.6649	66.49%
Eye corrosion	-	0.6198	61.98%
Eye irritation	-	0.8538	85.38%
Skin irritation	+	0.5737	57.37%
Skin corrosion	-	0.9901	99.01%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9058	90.58%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6099	60.99%
skin sensitisation	-	0.5396	53.96%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5758	57.58%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	+	0.6088	60.88%
Androgen receptor binding	-	0.7244	72.44%
Thyroid receptor binding	+	0.5900	59.00%
Glucocorticoid receptor binding	+	0.5963	59.63%
Aromatase binding	+	0.6223	62.23%
PPAR gamma	+	0.5593	55.93%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5855	58.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.77%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.50%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.35%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.03%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.03%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.71%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.22%	94.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.69%	93.10%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.37%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.91%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72738936
• LOTUS: LTS0112404
• wikiData: Q105133391