(2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid
| Internal ID | a963e258-7bc6-42db-a743-b9649d32ef12 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50N4O9/c1-32-13-11-21(47-28(42)10-8-26(40)38-24(30(43)44)4-3-15-37-31(35)36)16-20(32)6-7-23-29(32)25(39)17-33(2)22(12-14-34(23,33)45)19-5-9-27(41)46-18-19/h5,9,18,20-25,29,39,45H,3-4,6-8,10-17H2,1-2H3,(H,38,40)(H,43,44)(H4,35,36,37)/t20-,21+,22-,23-,24+,25-,29-,32+,33-,34+/m1/s1 |
| InChI Key | PEDUWTJUACTTDA-XDXHQNGOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H50N4O9 |
| Molecular Weight | 658.80 g/mol |
| Exact Mass | 658.35777919 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cc3cc090-8698-11ee-ab6d-b9856b696a06.jpg "2D Structure of (2S)-5-(diaminomethylideneamino)-2-[[4-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]pentanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.56% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.24% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.78% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.08% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.04% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.04% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.44% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.12% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.11% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.62% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.41% | 88.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.26% | 91.19% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.75% | 94.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.64% | 100.00% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.79% | 96.76% |
| CHEMBL5028 | O14672 | ADAM10 | 84.26% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.86% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.66% | 94.62% |
| CHEMBL204 | P00734 | Thrombin | 83.48% | 96.01% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.12% | 97.53% |
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.
| There are no matching plants. |
| PubChem | 163193221 |
| LOTUS | LTS0046584 |
| wikiData | Q105206938 |