(10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(E,2S,3S,7R,8R,9R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one
| Internal ID | 1faba594-66ba-4481-a229-aca2c250958f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(E,2S,3S,7R,8R,9R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29+,30-,31-,32+,33-,38-,39-,40-,41-,44+,45+,48+/m0/s1 |
| InChI Key | XYKNXOJYKRVXBX-ZAUPHERQSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C48H75N5O14 |
| Molecular Weight | 946.10 g/mol |
| Exact Mass | 945.53105208 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 4.10 |
| (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-{(2S,3S,7R,8R,9R,10E)-11-[(hydroxymethyl)(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-en-1-yl}-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.1~2,5~.1~6,9~]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one |
| (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(E,2S,3S,7R,8R,9R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one |
![2D Structure of (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(E,2S,3S,7R,8R,9R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one](https://plantaedb.com/storage/docs/compounds/2023/11/6a9bdb60-85c1-11ee-a12c-9969577a8961.jpg "2D Structure of (10R,11S,12S,14R,16S,20S,21R,22S,24E)-16-[(R)-amino(hydroxy)methoxy]-12-hydroxy-20-[(E,2S,3S,7R,8R,9R)-11-[hydroxymethyl(methyl)amino]-2,8-dimethoxy-3,7,9-trimethyl-6-oxoundec-10-enyl]-10,22-dimethoxy-11,14,21-trimethyl-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-18-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.36% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.34% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.56% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.67% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.18% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.18% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.00% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.32% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.93% | 96.76% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.07% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.95% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.44% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.94% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.80% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.78% | 89.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.79% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.65% | 93.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.29% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 5288658 |
| LOTUS | LTS0122196 |
| wikiData | Q105344529 |