[2,7,12-Triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate

Details

• Internal ID: 81404b14-9493-4e7a-8e7a-7adca23c5328
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [2,7,12-triacetyloxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-8-(pyridine-3-carbonyloxy)-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] pyridine-3-carboxylate
• InChI: InChI=1S/C41H46N2O14/c1-8-27(47)53-30-20(2)15-41(57-23(5)46)29(30)34(52-21(3)44)40-19-51-39(7,37(41)55-36(50)25-12-10-14-43-18-25)32(40)28-26(16-38(28,6)56-22(4)45)31(33(40)48)54-35(49)24-11-9-13-42-17-24/h9-14,17-18,20,26,28-32,34,37H,8,15-16,19H2,1-7H3
• InChI Key: NTWZUXZIGQWFLP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₂O₁₄
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.29490415 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 16
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	-	0.8334	83.34%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5729	57.29%
OATP2B1 inhibitior	-	0.7180	71.80%
OATP1B1 inhibitior	+	0.8471	84.71%
OATP1B3 inhibitior	+	0.9048	90.48%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	1.0000	100.00%
P-glycoprotein inhibitior	+	0.8709	87.09%
P-glycoprotein substrate	+	0.7324	73.24%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	0.5816	58.16%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.5494	54.94%
CYP2C9 inhibition	-	0.7162	71.62%
CYP2C19 inhibition	-	0.6243	62.43%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.5764	57.64%
CYP2C8 inhibition	+	0.8518	85.18%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5050	50.50%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9060	90.60%
Skin irritation	-	0.7957	79.57%
Skin corrosion	-	0.9332	93.32%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7141	71.41%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7999	79.99%
Acute Oral Toxicity (c)	III	0.5847	58.47%
Estrogen receptor binding	+	0.7635	76.35%
Androgen receptor binding	+	0.7412	74.12%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.7331	73.31%
Aromatase binding	+	0.6171	61.71%
PPAR gamma	+	0.7550	75.50%
Honey bee toxicity	-	0.6540	65.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6552	65.52%
Fish aquatic toxicity	+	0.9343	93.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	98.63%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.89%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.06%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.63%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.27%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.78%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.01%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.74%	93.10%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.18%	94.80%
CHEMBL202	P00374	Dihydrofolate reductase	86.99%	89.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.37%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.52%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.01%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.90%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.67%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.47%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.35%	94.00%

Plants that contains it

• Euphorbia seguieriana

Cross-Links

• PubChem: 163069464
• LOTUS: LTS0200937
• wikiData: Q105185715