[19,21,22,24-Tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,14,25-trimethyl-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: 9223c243-0ea5-4986-bdb9-9d0faacdf0a7
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,14,25-trimethyl-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/C42H48N2O19/c1-19-15-27-26(11-10-14-43-27)38(53)56-17-39(7)29-30(57-21(3)46)34(59-23(5)48)41(18-55-20(2)45)35(60-24(6)49)31(61-37(52)25-12-13-28(50)44(9)16-25)33(62-36(19)51)40(8,54)42(41,63-39)32(29)58-22(4)47/h10-14,16,19,29-35,54H,15,17-18H2,1-9H3
• InChI Key: NSKVDWRQORJXLN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₉
• Molecular Weight: 884.80 g/mol
• Exact Mass: 884.28512731 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.47
• H-Bond Acceptor: 21
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6711	67.11%
Caco-2	-	0.8490	84.90%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4485	44.85%
OATP2B1 inhibitior	-	0.5793	57.93%
OATP1B1 inhibitior	+	0.8348	83.48%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8544	85.44%
BSEP inhibitior	+	0.9922	99.22%
P-glycoprotein inhibitior	+	0.8274	82.74%
P-glycoprotein substrate	+	0.7695	76.95%
CYP3A4 substrate	+	0.7216	72.16%
CYP2C9 substrate	-	0.5834	58.34%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.8505	85.05%
CYP2C9 inhibition	-	0.6593	65.93%
CYP2C19 inhibition	-	0.6585	65.85%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.7899	78.99%
CYP2C8 inhibition	+	0.7894	78.94%
CYP inhibitory promiscuity	-	0.6031	60.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5049	50.49%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.8186	81.86%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7229	72.29%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5431	54.31%
skin sensitisation	-	0.8998	89.98%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7033	70.33%
Acute Oral Toxicity (c)	III	0.5502	55.02%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7550	75.50%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	+	0.7821	78.21%
Aromatase binding	+	0.6718	67.18%
PPAR gamma	+	0.7764	77.64%
Honey bee toxicity	-	0.7142	71.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.8479	84.79%

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	99.01%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.64%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.20%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.68%	97.25%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	95.42%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.35%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.85%	81.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.07%	82.69%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.53%	94.42%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.36%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.49%	93.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.81%	95.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.67%	93.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.37%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.20%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.63%	96.77%
CHEMBL3891	P07384	Calpain 1	87.03%	93.04%
CHEMBL4208	P20618	Proteasome component C5	86.91%	90.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.87%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.40%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.50%	96.67%
CHEMBL1937	Q92769	Histone deacetylase 2	82.12%	94.75%
CHEMBL5028	O14672	ADAM10	81.59%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.80%	96.00%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 163024431
• LOTUS: LTS0179888
• wikiData: Q105185106