[22,24-Diacetyloxy-20-(acetyloxymethyl)-19,25-dihydroxy-3,13,14,25-tetramethyl-21-(2-methylpropanoyloxy)-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: 9d9097a5-b3e0-482d-9375-abe7cb483c37
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [22,24-diacetyloxy-20-(acetyloxymethyl)-19,25-dihydroxy-3,13,14,25-tetramethyl-21-(2-methylpropanoyloxy)-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/C43H52N2O18/c1-19(2)36(51)62-35-30(58-23(6)47)28-33(59-24(7)48)43-41(9,55)34(31(32(50)42(35,43)18-56-22(5)46)60-38(53)25-13-14-27(49)45(10)16-25)61-37(52)21(4)20(3)29-26(12-11-15-44-29)39(54)57-17-40(28,8)63-43/h11-16,19-21,28,30-35,50,55H,17-18H2,1-10H3
• InChI Key: QLAVSQPWMBXKPX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₂N₂O₁₈
• Molecular Weight: 884.90 g/mol
• Exact Mass: 884.32151281 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 20
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5815	58.15%
Caco-2	-	0.8558	85.58%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4204	42.04%
OATP2B1 inhibitior	-	0.5783	57.83%
OATP1B1 inhibitior	+	0.8258	82.58%
OATP1B3 inhibitior	+	0.9226	92.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9878	98.78%
P-glycoprotein inhibitior	+	0.8047	80.47%
P-glycoprotein substrate	+	0.8098	80.98%
CYP3A4 substrate	+	0.7301	73.01%
CYP2C9 substrate	-	0.5986	59.86%
CYP2D6 substrate	-	0.8802	88.02%
CYP3A4 inhibition	-	0.8119	81.19%
CYP2C9 inhibition	-	0.6413	64.13%
CYP2C19 inhibition	-	0.6598	65.98%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.6796	67.96%
CYP2C8 inhibition	+	0.7345	73.45%
CYP inhibitory promiscuity	-	0.6099	60.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5144	51.44%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9040	90.40%
Skin irritation	-	0.8129	81.29%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7310	73.10%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5306	53.06%
skin sensitisation	-	0.8936	89.36%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6069	60.69%
Acute Oral Toxicity (c)	III	0.5594	55.94%
Estrogen receptor binding	+	0.8084	80.84%
Androgen receptor binding	+	0.7574	75.74%
Thyroid receptor binding	+	0.6812	68.12%
Glucocorticoid receptor binding	+	0.7769	77.69%
Aromatase binding	+	0.6675	66.75%
PPAR gamma	+	0.7941	79.41%
Honey bee toxicity	-	0.6713	67.13%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9236	92.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.83%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	98.48%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.64%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.86%	96.77%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.71%	93.10%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.65%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.94%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.98%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.80%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	88.03%	94.75%
CHEMBL4208	P20618	Proteasome component C5	88.03%	90.00%
CHEMBL3891	P07384	Calpain 1	87.99%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.39%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.92%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.71%	93.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.11%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	83.78%	97.79%
CHEMBL202	P00374	Dihydrofolate reductase	83.45%	89.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.43%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.17%	96.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.54%	96.90%
CHEMBL5028	O14672	ADAM10	82.19%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.78%	96.47%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.75%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.53%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.21%	92.62%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.76%	91.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.52%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.00%	95.71%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 162968418
• LOTUS: LTS0145148
• wikiData: Q105223451