[(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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-22-yl] 2-methylpropanoate
Internal ID | 43eb44f0-f651-40c2-9260-477f447f3792 |
Taxonomy | Alkaloids and derivatives |
IUPAC Name | [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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-22-yl] 2-methylpropanoate |
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(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)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(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C |
InChI | InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3/t17-,18+,24-,26+,27-,28-,29+,30+,31-,35+,36+,37+,38+/m1/s1 |
InChI Key | FTVZGYNRAJCJOI-VCZJVLCGSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H49NO17 |
Molecular Weight | 791.80 g/mol |
Exact Mass | 791.30004909 g/mol |
Topological Polar Surface Area (TPSA) | 247.00 Ų |
XlogP | 1.00 |
There are no found synonyms. |
![2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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-22-yl] 2-methylpropanoate 2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-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-22-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b8225790-862a-11ee-a14e-0d794e2640e7.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.36% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.67% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.13% | 91.11% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.55% | 96.77% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.59% | 86.33% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.44% | 94.80% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.01% | 89.00% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.74% | 93.10% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 90.63% | 91.49% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.50% | 82.69% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.22% | 94.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.87% | 98.75% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.29% | 96.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.17% | 95.56% |
CHEMBL2535 | P11166 | Glucose transporter | 85.10% | 98.75% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.18% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.07% | 96.47% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.76% | 95.71% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 82.45% | 97.79% |
CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.10% | 91.07% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.65% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Celastrus paniculatus |
PubChem | 162842210 |
LOTUS | LTS0083067 |
wikiData | Q105001420 |