5-(diaminomethylideneamino)-2-[[8-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
| Internal ID | fc831d7e-cad2-4c8a-839f-a9953b237c74 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-(diaminomethylideneamino)-2-[[8-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58N4O9/c1-35-17-13-25(51-32(45)10-6-4-3-5-9-30(43)42-29(33(46)47)8-7-21-41-34(39)40)22-37(35,48)19-15-28-27(35)14-18-36(2)26(16-20-38(28,36)49)24-11-12-31(44)50-23-24/h11-12,23,25-29,48-49H,3-10,13-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41) |
| InChI Key | NVQQTFUNFWUIQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H58N4O9 |
| Molecular Weight | 714.90 g/mol |
| Exact Mass | 714.42037944 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 5-(diaminomethylideneamino)-2-[[8-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4edaf610-86ac-11ee-8e22-270665d9440b.jpg "2D Structure of 5-(diaminomethylideneamino)-2-[[8-[[5,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]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 | 99.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.08% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.02% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.68% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.20% | 82.69% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.21% | 88.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.92% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.32% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.18% | 90.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.05% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.99% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.15% | 95.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.78% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.83% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.33% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.65% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.20% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.89% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.22% | 93.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.87% | 82.86% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.53% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13832048 |
| LOTUS | LTS0195427 |
| wikiData | Q105186375 |