[21,22,24-triacetyloxy-20-(acetyloxymethyl)-19-[(E)-but-2-enoyl]oxy-25-hydroxy-3,13,14,25-tetramethyl-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: e5244610-ac7d-48c8-b526-93329b467461
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [21,22,24-triacetyloxy-20-(acetyloxymethyl)-19-[(E)-but-2-enoyl]oxy-25-hydroxy-3,13,14,25-tetramethyl-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/C45H52N2O19/c1-11-13-30(53)63-38-34(64-40(55)27-15-16-29(52)47(10)18-27)36-43(9,57)45-35(61-25(6)50)31(33(60-24(5)49)37(62-26(7)51)44(38,45)20-58-23(4)48)42(8,66-45)19-59-41(56)28-14-12-17-46-32(28)21(2)22(3)39(54)65-36/h11-18,21-22,31,33-38,57H,19-20H2,1-10H3/b13-11+
• InChI Key: RYWZQIMXAGJSGP-ACCUITESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₅₂N₂O₁₉
• Molecular Weight: 924.90 g/mol
• Exact Mass: 924.31642743 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 21
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• [21,22,24-Triacetyloxy-20-(acetyloxymethyl)-19-[(E)-but-2-enoyl]oxy-25-hydroxy-3,13,14,25-tetramethyl-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
• Evonine, 8-(acetyloxy)-O1,O2-dideacetyl-8-deoxo-O2-((1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl)-O1-(1-oxo-2-butenyl)-, (8alpha)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6911	69.11%
Caco-2	-	0.8520	85.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.3615	36.15%
OATP2B1 inhibitior	-	0.5770	57.70%
OATP1B1 inhibitior	+	0.8190	81.90%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9544	95.44%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.8241	82.41%
P-glycoprotein substrate	+	0.7984	79.84%
CYP3A4 substrate	+	0.7358	73.58%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.7962	79.62%
CYP2C9 inhibition	-	0.6929	69.29%
CYP2C19 inhibition	-	0.6642	66.42%
CYP2D6 inhibition	-	0.9262	92.62%
CYP1A2 inhibition	-	0.7806	78.06%
CYP2C8 inhibition	+	0.7841	78.41%
CYP inhibitory promiscuity	-	0.5813	58.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4393	43.93%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9030	90.30%
Skin irritation	-	0.8087	80.87%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7333	73.33%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6155	61.55%
Acute Oral Toxicity (c)	III	0.5436	54.36%
Estrogen receptor binding	+	0.8003	80.03%
Androgen receptor binding	+	0.7513	75.13%
Thyroid receptor binding	+	0.6857	68.57%
Glucocorticoid receptor binding	+	0.7834	78.34%
Aromatase binding	+	0.6497	64.97%
PPAR gamma	+	0.7779	77.79%
Honey bee toxicity	-	0.6864	68.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9405	94.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.63%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.74%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	95.47%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.08%	81.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.77%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.46%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.24%	96.77%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.77%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.54%	89.34%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.49%	82.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.18%	94.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.12%	93.00%
CHEMBL4208	P20618	Proteasome component C5	90.11%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.98%	94.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.89%	95.89%
CHEMBL3891	P07384	Calpain 1	86.59%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.61%	99.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.73%	90.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.63%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.02%	95.17%
CHEMBL1937	Q92769	Histone deacetylase 2	82.47%	94.75%
CHEMBL5028	O14672	ADAM10	82.17%	97.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.67%	97.79%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.75%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.18%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.15%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444298
• LOTUS: LTS0012019
• wikiData: Q105248190