[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,22,24-pentaacetyloxy-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-20-yl]methyl furan-3-carboxylate

Details

• Internal ID: 0b8cc88f-38bf-4c4a-a377-1d955616be4c
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R)-18,19,21,22,24-pentaacetyloxy-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-20-yl]methyl furan-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)C6=COC=C6)OC(=O)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(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-36(49)25-12-14-52-15-25)33(58-23(6)46)29(55-20(3)43)27-31(57-22(5)45)41(40,39(32,9)51)61-38(27,8)16-53-37(50)26-11-10-13-42-28(18)26/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18-,19-,27+,29+,30-,31+,32-,33+,34-,38-,39?,40+,41-/m0/s1
• InChI Key: YLWROFHNEZDVJJ-DXMVGZJGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₇NO₁₉
• Molecular Weight: 857.80 g/mol
• Exact Mass: 857.27422827 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.81%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.92%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	96.57%	92.51%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.87%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.82%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.92%	89.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.85%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	91.67%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.47%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.82%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.17%	94.42%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.84%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.56%	90.17%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.82%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.78%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.68%	89.63%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.62%	96.77%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.81%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.06%	95.89%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.70%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.39%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.32%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.37%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.24%	96.67%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 477610
• LOTUS: LTS0077871
• wikiData: Q105350361