[19,21,24-Triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-22-(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: 25d30180-b2b7-408b-a040-3b429b9b0f31
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [19,21,24-triacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,13,14,25-tetramethyl-22-(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/C45H54N2O19/c1-20(2)38(53)63-32-30-34(60-24(6)49)45-43(10,57)35(65-39(54)22(4)21(3)31-28(13-12-16-46-31)41(56)59-18-42(30,9)66-45)33(64-40(55)27-14-15-29(52)47(11)17-27)37(62-26(8)51)44(45,19-58-23(5)48)36(32)61-25(7)50/h12-17,20-22,30,32-37,57H,18-19H2,1-11H3
• InChI Key: ZHLXWFODQMCBTI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₄N₂O₁₉
• Molecular Weight: 926.90 g/mol
• Exact Mass: 926.33207750 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.66
• 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	+	0.5894	58.94%
Caco-2	-	0.8538	85.38%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5188	51.88%
OATP2B1 inhibitior	-	0.5771	57.71%
OATP1B1 inhibitior	+	0.8309	83.09%
OATP1B3 inhibitior	+	0.9281	92.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9915	99.15%
P-glycoprotein inhibitior	+	0.8158	81.58%
P-glycoprotein substrate	+	0.8010	80.10%
CYP3A4 substrate	+	0.7271	72.71%
CYP2C9 substrate	+	0.5985	59.85%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.7973	79.73%
CYP2C9 inhibition	-	0.6198	61.98%
CYP2C19 inhibition	-	0.6029	60.29%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.6343	63.43%
CYP2C8 inhibition	+	0.7304	73.04%
CYP inhibitory promiscuity	-	0.6367	63.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4975	49.75%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.8175	81.75%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7159	71.59%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8915	89.15%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.6858	68.58%
Acute Oral Toxicity (c)	III	0.5476	54.76%
Estrogen receptor binding	+	0.7938	79.38%
Androgen receptor binding	+	0.7548	75.48%
Thyroid receptor binding	+	0.6716	67.16%
Glucocorticoid receptor binding	+	0.7745	77.45%
Aromatase binding	+	0.6601	66.01%
PPAR gamma	+	0.7837	78.37%
Honey bee toxicity	-	0.6846	68.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9118	91.18%

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	99.66%	97.25%
CHEMBL2581	P07339	Cathepsin D	99.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.96%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.41%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	95.99%	91.49%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.41%	93.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.64%	96.77%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.98%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.29%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.56%	90.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.34%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.27%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL3891	P07384	Calpain 1	87.46%	93.04%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.85%	81.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.68%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.53%	97.79%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.38%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.99%	93.00%
CHEMBL202	P00374	Dihydrofolate reductase	85.84%	89.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.00%	97.09%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.22%	96.90%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.47%	94.80%
CHEMBL5028	O14672	ADAM10	82.06%	97.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.97%	89.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.23%	92.62%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.52%	96.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.51%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 162982291
• LOTUS: LTS0202958
• wikiData: Q105375841