(4,5-Diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl) acetate

Details

• Internal ID: 981b37f8-abf9-4b58-a622-82abe03b202e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (4,5-diacetyloxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl) acetate
• InChI: InChI=1S/C15H20O8/c1-7(16)21-12-10-4-5-19-14-11(10)15(6-20-14,23-9(3)18)13(12)22-8(2)17/h10-14H,4-6H2,1-3H3
• InChI Key: HAFGKVOAGMMHTR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₈
• Molecular Weight: 328.31 g/mol
• Exact Mass: 328.11581759 g/mol
• Topological Polar Surface Area (TPSA): 97.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.17
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9047	90.47%
Caco-2	+	0.6158	61.58%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7747	77.47%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9628	96.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8096	80.96%
P-glycoprotein inhibitior	-	0.6122	61.22%
P-glycoprotein substrate	-	0.8347	83.47%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.9369	93.69%
CYP2C19 inhibition	-	0.8068	80.68%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8560	85.60%
CYP2C8 inhibition	-	0.7376	73.76%
CYP inhibitory promiscuity	-	0.9507	95.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5511	55.11%
Eye corrosion	-	0.9673	96.73%
Eye irritation	-	0.8195	81.95%
Skin irritation	-	0.8172	81.72%
Skin corrosion	-	0.8344	83.44%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5616	56.16%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5179	51.79%
skin sensitisation	-	0.8678	86.78%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5729	57.29%
Acute Oral Toxicity (c)	III	0.5691	56.91%
Estrogen receptor binding	+	0.8630	86.30%
Androgen receptor binding	+	0.5746	57.46%
Thyroid receptor binding	+	0.5887	58.87%
Glucocorticoid receptor binding	-	0.5919	59.19%
Aromatase binding	-	0.6957	69.57%
PPAR gamma	+	0.6958	69.58%
Honey bee toxicity	-	0.6187	61.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5445	54.45%
Fish aquatic toxicity	-	0.5148	51.48%

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	96.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.24%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.80%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.83%	92.94%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.46%	94.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.43%	94.33%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.35%	97.47%
CHEMBL5028	O14672	ADAM10	82.29%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.31%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.29%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.11%	96.77%
CHEMBL2581	P07339	Cathepsin D	80.39%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14447014
• LOTUS: LTS0117374
• wikiData: Q105024835