2-[[7-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 92f429d6-2ad1-4074-8ac6-d01408a47841 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 2-[[7-[[5-acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H56N4O10/c1-22(44)51-33-32(23-11-14-30(46)50-21-23)38(3)18-16-26-27(39(38)34(33)53-39)13-12-24-20-25(15-17-37(24,26)2)52-31(47)10-6-4-5-9-29(45)43-28(35(48)49)8-7-19-42-36(40)41/h11,14,21,24-28,32-34H,4-10,12-13,15-20H2,1-3H3,(H,43,45)(H,48,49)(H4,40,41,42) |
| InChI Key | HJVHZZPUOWTUMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H56N4O10 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.39964400 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of 2-[[7-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-7-oxoheptanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ab7502e0-8671-11ee-a260-878808ca89b3.jpg "2D Structure of 2-[[7-[[5-Acetyloxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-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 | 99.73% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.31% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.64% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.28% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 95.86% | 96.01% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.86% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.83% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.16% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.35% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.24% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.00% | 82.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.90% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.44% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.25% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.88% | 97.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.40% | 95.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.86% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.78% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.08% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.86% | 82.86% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.12% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.43% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.32% | 98.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.28% | 94.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.07% | 96.47% |
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 | 162895546 |
| LOTUS | LTS0125174 |
| wikiData | Q105029473 |