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

Details

• Internal ID: c51fc895-f2df-4532-a993-4e1e65ba9d84
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: [3-(acetyloxymethylidene)-7,11,15-trimethylhexadeca-1,6,10-trienyl] acetate
• SMILES (Canonical): CC(C)CCCC(=CCCC(=CCCC(=COC(=O)C)C=COC(=O)C)C)C
• SMILES (Isomeric): CC(C)CCCC(=CCCC(=CCCC(=COC(=O)C)C=COC(=O)C)C)C
• InChI: InChI=1S/C24H38O4/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/h12,14,16-19H,7-11,13,15H2,1-6H3
• InChI Key: RONBKDYTIJQQGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

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	+	0.6853	68.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6927	69.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.8985	89.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9774	97.74%
P-glycoprotein inhibitior	+	0.8879	88.79%
P-glycoprotein substrate	-	0.6806	68.06%
CYP3A4 substrate	+	0.5484	54.84%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.8838	88.38%
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	-	0.8365	83.65%
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	-	0.8656	86.56%
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	+	0.8685	86.85%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5396	53.96%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6511	65.11%
Acute Oral Toxicity (c)	III	0.5554	55.54%
Estrogen receptor binding	-	0.6148	61.48%
Androgen receptor binding	-	0.7208	72.08%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	-	0.4859	48.59%
Aromatase binding	-	0.5592	55.92%
PPAR gamma	-	0.5265	52.65%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.7000	70.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.28%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.32%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.62%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.37%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.34%	94.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.73%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	80.61%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.31%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051298
• LOTUS: LTS0249180
• wikiData: Q105242338