2-[[7-[[16-Acetyloxy-14-hydroxy-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 98a8a645-f8ac-48ac-a294-ac9feab13e5e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 2-[[7-[[16-acetyloxy-14-hydroxy-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O |
| SMILES (Isomeric) | CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)O |
| InChI | InChI=1S/C39H58N4O10/c1-23(44)52-30-21-39(50)28-13-12-25-20-26(15-17-37(25,2)27(28)16-18-38(39,3)34(30)24-11-14-32(46)51-22-24)53-33(47)10-6-4-5-9-31(45)43-29(35(48)49)8-7-19-42-36(40)41/h11,14,22,25-30,34,50H,4-10,12-13,15-21H2,1-3H3,(H,43,45)(H,48,49)(H4,40,41,42) |
| InChI Key | KMRRYJGABZCSGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H58N4O10 |
| Molecular Weight | 742.90 g/mol |
| Exact Mass | 742.41529406 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 2-[[7-[[16-Acetyloxy-14-hydroxy-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/07041170-862d-11ee-966e-312ea7872483.jpg "2D Structure of 2-[[7-[[16-Acetyloxy-14-hydroxy-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]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)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 | 99.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.48% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.76% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.53% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.07% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.34% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.95% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 94.52% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.52% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.43% | 86.33% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.82% | 96.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.20% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.05% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.22% | 96.00% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 87.83% | 81.58% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.32% | 91.19% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.05% | 88.42% |
| CHEMBL5028 | O14672 | ADAM10 | 86.11% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.28% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.22% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.86% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.46% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.39% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.27% | 99.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.80% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.71% | 98.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.60% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.97% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.87% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75241269 |
| LOTUS | LTS0019074 |
| wikiData | Q105143166 |