(8,10-Diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl)methyl acetate

Details

• Internal ID: 21289d17-db67-4560-b670-39c26c086af3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (8,10-diacetyloxy-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-12-yl)methyl acetate
• InChI: InChI=1S/C21H28O10/c1-10(22)27-9-13-16-14(28-11(2)23)8-21(5,30-12(3)24)15(25)6-7-20(4)18(31-20)17(16)29-19(13)26/h13-14,16-18H,6-9H2,1-5H3
• InChI Key: HJLKAPIPLBHREM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₁₀
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.16824709 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 10
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9677	96.77%
Caco-2	-	0.5790	57.90%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7292	72.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8974	89.74%
OATP1B3 inhibitior	+	0.9680	96.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8775	87.75%
P-glycoprotein inhibitior	+	0.8112	81.12%
P-glycoprotein substrate	-	0.7179	71.79%
CYP3A4 substrate	+	0.6671	66.71%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.8253	82.53%
CYP2C9 inhibition	-	0.8219	82.19%
CYP2C19 inhibition	-	0.8583	85.83%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.7971	79.71%
CYP2C8 inhibition	-	0.6289	62.89%
CYP inhibitory promiscuity	-	0.9560	95.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6011	60.11%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.6685	66.85%
Skin corrosion	-	0.9093	90.93%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5945	59.45%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5049	50.49%
skin sensitisation	-	0.8507	85.07%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.7178	71.78%
Acute Oral Toxicity (c)	III	0.5424	54.24%
Estrogen receptor binding	+	0.8274	82.74%
Androgen receptor binding	+	0.6588	65.88%
Thyroid receptor binding	+	0.6110	61.10%
Glucocorticoid receptor binding	+	0.8313	83.13%
Aromatase binding	+	0.6145	61.45%
PPAR gamma	+	0.7124	71.24%
Honey bee toxicity	-	0.7171	71.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9361	93.61%

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	96.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.61%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.84%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.44%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.73%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.52%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	84.65%	97.79%
CHEMBL204	P00734	Thrombin	84.20%	96.01%
CHEMBL1937	Q92769	Histone deacetylase 2	83.72%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.34%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.15%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.62%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Chrysolaena propinqua

Cross-Links

• PubChem: 162987775
• LOTUS: LTS0132270
• wikiData: Q105029313