[19,21,22,24-Tetraacetyloxy-25-hydroxy-3,14,25-trimethyl-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

Details

• Internal ID: d1187cfe-9cfc-47e9-b1d4-326923d9140f
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [19,21,22,24-tetraacetyloxy-25-hydroxy-3,14,25-trimethyl-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
• InChI: InChI=1S/C44H52N2O19/c1-20(2)37(52)58-19-43-35(61-24(6)49)31(59-22(4)47)30-33(60-23(5)48)44(43)42(9,56)34(32(36(43)62-25(7)50)63-39(54)26-13-14-29(51)46(10)17-26)64-38(53)21(3)16-28-27(12-11-15-45-28)40(55)57-18-41(30,8)65-44/h11-15,17,20-21,30-36,56H,16,18-19H2,1-10H3
• InChI Key: WVZOJLKCDYLTAH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₂N₂O₁₉
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.31642743 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 21
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6098	60.98%
Caco-2	-	0.8532	85.32%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4325	43.25%
OATP2B1 inhibitior	-	0.5804	58.04%
OATP1B1 inhibitior	+	0.8322	83.22%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9926	99.26%
P-glycoprotein inhibitior	+	0.8164	81.64%
P-glycoprotein substrate	+	0.7821	78.21%
CYP3A4 substrate	+	0.7250	72.50%
CYP2C9 substrate	-	0.5834	58.34%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.7756	77.56%
CYP2C9 inhibition	-	0.5799	57.99%
CYP2C19 inhibition	-	0.5613	56.13%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.6462	64.62%
CYP2C8 inhibition	+	0.7849	78.49%
CYP inhibitory promiscuity	-	0.5444	54.44%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4873	48.73%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.8268	82.68%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7408	74.08%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6056	60.56%
skin sensitisation	-	0.8957	89.57%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6398	63.98%
Acute Oral Toxicity (c)	III	0.5649	56.49%
Estrogen receptor binding	+	0.8129	81.29%
Androgen receptor binding	+	0.7601	76.01%
Thyroid receptor binding	+	0.6785	67.85%
Glucocorticoid receptor binding	+	0.7847	78.47%
Aromatase binding	+	0.6746	67.46%
PPAR gamma	+	0.7820	78.20%
Honey bee toxicity	-	0.6874	68.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8275	82.75%

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	99.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.79%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.72%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.54%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.25%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.31%	96.77%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.27%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	91.83%	96.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.79%	93.10%
CHEMBL1951	P21397	Monoamine oxidase A	91.58%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.90%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.94%	94.42%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.19%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.02%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	88.32%	94.75%
CHEMBL3891	P07384	Calpain 1	88.30%	93.04%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.28%	81.11%
CHEMBL202	P00374	Dihydrofolate reductase	86.37%	89.92%
CHEMBL4208	P20618	Proteasome component C5	85.72%	90.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.87%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.06%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.56%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.56%	96.47%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.14%	96.67%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.75%	91.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.50%	96.90%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.25%	98.75%
CHEMBL5028	O14672	ADAM10	82.03%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.60%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.59%	89.34%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.41%	87.67%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.63%	96.37%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 162914489
• LOTUS: LTS0150719
• wikiData: Q105313890