5-(Diaminomethylideneamino)-2-[[8-[[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]-8-oxooctanoyl]amino]pentanoic acid
| Internal ID | 1f897277-172e-4156-8d9b-f652ac15415d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 5-(diaminomethylideneamino)-2-[[8-[[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]-8-oxooctanoyl]amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H58N4O8/c1-36-18-15-26(50-33(45)10-6-4-3-5-9-31(43)42-30(34(46)47)8-7-21-41-35(39)40)22-25(36)12-13-29-28(36)16-19-37(2)27(17-20-38(29,37)48)24-11-14-32(44)49-23-24/h11,14,23,25-30,48H,3-10,12-13,15-22H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41) |
| InChI Key | DIWIHIOEFFEDHN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H58N4O8 |
| Molecular Weight | 698.90 g/mol |
| Exact Mass | 698.42546482 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 4.10 |
| NSC248524 |
| DTXSID90956865 |
| NSC-248524 |
| 3-({8-[(4-Carbamimidamido-1-carboxybutyl)imino]-8-hydroxyoctanoyl}oxy)-14-hydroxybufa-20,22-dienolide |
![2D Structure of 5-(Diaminomethylideneamino)-2-[[8-[[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]-8-oxooctanoyl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f4064640-85d6-11ee-840f-c50cd0c41b2d.jpg "2D Structure of 5-(Diaminomethylideneamino)-2-[[8-[[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]-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 | 99.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.20% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.30% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.12% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.09% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.19% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.26% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.20% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.40% | 88.42% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.19% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.83% | 96.00% |
| CHEMBL204 | P00734 | Thrombin | 88.70% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.23% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 85.49% | 97.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.97% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.94% | 96.47% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.63% | 96.25% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.13% | 82.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.92% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.61% | 92.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.59% | 94.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.27% | 94.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.19% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.75% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.72% | 83.82% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.66% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
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 | 317278 |
| LOTUS | LTS0073149 |
| wikiData | Q82936986 |