[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate

Details

• Internal ID: 3ba0d852-bf0a-4b05-be89-f089ce5471da
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)OC(=O)C)C
• SMILES (Isomeric): C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)OC(=O)C)C
• InChI: InChI=1S/C43H50N2O19/c1-19-20(2)37(52)62-34-32(59-23(5)48)36(63-38(53)26-13-14-28(51)45(10)16-26)42(18-56-21(3)46)35(61-25(7)50)31(58-22(4)47)29-33(60-24(6)49)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
• InChI Key: XORHGUAWVKAJST-XUAFCPGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₅₀N₂O₁₉
• Molecular Weight: 898.90 g/mol
• Exact Mass: 898.30077737 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 0.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	99.00%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.11%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.26%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	97.25%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.81%	81.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.34%	93.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.85%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.81%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.18%	94.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.00%	82.69%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.40%	96.00%
CHEMBL4208	P20618	Proteasome component C5	89.26%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.73%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.36%	93.00%
CHEMBL3891	P07384	Calpain 1	86.22%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.39%	95.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.63%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.66%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	81.82%	97.79%
CHEMBL5028	O14672	ADAM10	81.62%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.60%	95.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.21%	96.67%

Plants that contains it

• Semialarium mexicanum

Cross-Links

• PubChem: 162855351
• LOTUS: LTS0075995
• wikiData: Q105337888