[(1S,3R,13R,14S,17R,18S,19R,20R,21S,22R,23R,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

Details

• Internal ID: 51d7c7a2-fcae-4f99-b0de-8621fd2e6419
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S,3R,13R,14S,17R,18S,19R,20R,21S,22R,23R,24S,25S)-18,19,21,22,24-pentaacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)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([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)26-29(53-21(6)43)38(37,36(30,10)48)57-35(26,9)14-50-34(47)25-13-39-12-11-24(16)25/h11-13,16-17,26-32,48H,14-15H2,1-10H3/t16-,17+,26-,27-,28-,29+,30-,31-,32+,35+,36+,37-,38+/m1/s1
• InChI Key: XVCIECFQBMGYAF-BUZDURJNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₇NO₁₈
• Molecular Weight: 805.80 g/mol
• Exact Mass: 805.27931365 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 0.40

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	98.20%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.01%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	94.95%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.35%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.74%	82.69%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.55%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.21%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.09%	94.80%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.63%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	85.06%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL5028	O14672	ADAM10	84.71%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.76%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.81%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.29%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.17%	95.56%
CHEMBL2039	P27338	Monoamine oxidase B	82.11%	92.51%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.11%	96.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.29%	97.28%
CHEMBL255	P29275	Adenosine A2b receptor	80.11%	98.59%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 162891613
• LOTUS: LTS0085406
• wikiData: Q105342783