2-[[6-[[5-Acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | f1ace4ed-ed4d-4b5a-932b-d2672b04c5da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 2-[[6-[[5-acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H52N4O12/c1-21(44)52-31-30(22-9-10-28(46)51-19-22)35(2)14-12-24-25(38(35)32(31)54-38)13-16-37(50)18-23(11-15-36(24,37)20-43)53-29(47)8-4-3-7-27(45)42-26(33(48)49)6-5-17-41-34(39)40/h9-10,19-20,23-26,30-32,50H,3-8,11-18H2,1-2H3,(H,42,45)(H,48,49)(H4,39,40,41) |
| InChI Key | DDJDJUKVEYFKHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H52N4O12 |
| Molecular Weight | 756.80 g/mol |
| Exact Mass | 756.35817311 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[[5-Acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/62384860-851f-11ee-bbba-39bfc0b94851.jpg "2D Structure of 2-[[6-[[5-Acetyloxy-11-formyl-16-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-6-oxohexanoyl]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 | 99.67% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.90% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.03% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.88% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.79% | 95.17% |
| CHEMBL204 | P00734 | Thrombin | 93.78% | 96.01% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.16% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.97% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.87% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.09% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.70% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.01% | 88.42% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.70% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.97% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.59% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.46% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.52% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.25% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.83% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.52% | 98.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.20% | 95.38% |
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 | 74385220 |
| LOTUS | LTS0079191 |
| wikiData | Q104976420 |