[(1S,3S,13S,14R,17S,19R,20R,21S,22R,23R,24R,25S)-18,21,22-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-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] benzoate

Details

• Internal ID: e9f7e1a3-b98b-4460-b7f8-ade68a0ae39f
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1S,3S,13S,14R,17S,19R,20R,21S,22R,23R,24R,25S)-18,21,22-triacetyloxy-20-(acetyloxymethyl)-24,25-dihydroxy-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] benzoate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C
• SMILES (Isomeric): C[C@H]1[C@H](C(=O)O[C@H]2C([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)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C
• InChI: InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-30(55-23(5)45)34(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)33(56-24(6)46)29(54-22(4)44)27-31(47)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19-,20+,27-,29+,30?,31+,32-,33+,34-,38+,39-,40+,41-/m0/s1
• InChI Key: CYMKPLHGMJGZSE-STRWIKJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₁₇
• Molecular Weight: 825.80 g/mol
• Exact Mass: 825.28439903 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 1.60

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.55%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.21%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	98.12%	91.49%
CHEMBL2581	P07339	Cathepsin D	97.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.83%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.47%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.74%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.17%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.53%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.51%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.28%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.20%	94.00%
CHEMBL5028	O14672	ADAM10	85.08%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.35%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.13%	94.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.18%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.87%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.00%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.79%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.73%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.71%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.52%	94.62%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.44%	87.67%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.43%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.34%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%
CHEMBL4208	P20618	Proteasome component C5	80.20%	90.00%

Plants that contains it

• Euonymus japonicus

Cross-Links

• PubChem: 102056155
• LOTUS: LTS0074009
• wikiData: Q104972419