(2,4-Diacetyloxy-3,3,6-trimethylhept-5-enyl) acetate

Details

• Internal ID: 539c2a5e-44df-4b42-aaac-2d970416b127
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2,4-diacetyloxy-3,3,6-trimethylhept-5-enyl) acetate
• SMILES (Canonical): CC(=CC(C(C)(C)C(COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(C(C)(C)C(COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C16H26O6/c1-10(2)8-14(21-12(4)18)16(6,7)15(22-13(5)19)9-20-11(3)17/h8,14-15H,9H2,1-7H3
• InChI Key: YCPRKSWWEMVOBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₆
• Molecular Weight: 314.37 g/mol
• Exact Mass: 314.17293854 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9752	97.52%
Caco-2	+	0.6653	66.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8248	82.48%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9332	93.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6008	60.08%
P-glycoprotein inhibitior	-	0.6202	62.02%
P-glycoprotein substrate	-	0.9153	91.53%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.8789	87.89%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.7678	76.78%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.8326	83.26%
CYP2C8 inhibition	-	0.8983	89.83%
CYP inhibitory promiscuity	-	0.7619	76.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5323	53.23%
Carcinogenicity (trinary)	Non-required	0.5475	54.75%
Eye corrosion	-	0.7225	72.25%
Eye irritation	+	0.5383	53.83%
Skin irritation	-	0.5283	52.83%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5188	51.88%
Micronuclear	-	0.8326	83.26%
Hepatotoxicity	+	0.5032	50.32%
skin sensitisation	+	0.7140	71.40%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7501	75.01%
Acute Oral Toxicity (c)	IV	0.6083	60.83%
Estrogen receptor binding	+	0.8305	83.05%
Androgen receptor binding	-	0.6277	62.77%
Thyroid receptor binding	-	0.5430	54.30%
Glucocorticoid receptor binding	-	0.7143	71.43%
Aromatase binding	-	0.6640	66.40%
PPAR gamma	-	0.5511	55.11%
Honey bee toxicity	-	0.7273	72.73%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	93.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.91%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.24%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.19%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.16%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.65%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.11%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.83%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.55%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.23%	100.00%

Plants that contains it

• Calea oxylepis

Cross-Links

• PubChem: 162891566
• LOTUS: LTS0263420
• wikiData: Q105346410