(2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
| Internal ID | 3c4e0779-0551-4f4a-a947-db5c47da393c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives |
| IUPAC Name | (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52N10O7/c31-22(7-6-15-39-30(33)34)28(46)37-14-5-4-11-35-16-10-26(44)36-12-2-1-3-13-38-29(47)23(19-25(32)43)40-27(45)17-20-8-9-21(41)18-24(20)42/h8-9,18,22-23,35,41-42H,1-7,10-17,19,31H2,(H2,32,43)(H,36,44)(H,37,46)(H,38,47)(H,40,45)(H4,33,34,39)/t22-,23-/m0/s1 |
| InChI Key | FWMLZLXWSGWYGY-GOTSBHOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52N10O7 |
| Molecular Weight | 664.80 g/mol |
| Exact Mass | 664.40204404 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | -3.10 |
| Neurotoxin 3 (Nephila maculata) |
| CHEMBL2178917 |
| (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide |
| NSTX-3 |
| Nephila spider toxin 3 |
| DTXSID50910281 |
| BDBM50399433 |
| N~1~-(17,22-Diamino-7,16-dihydroxy-22-imino-6,10,15,21-tetraazadocosa-6,15-dien-1-yl)-2-{[2-(2,4-dihydroxyphenyl)-1-hydroxyethylidene]amino}butanediimidic acid |
![2D Structure of (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/a0730670-85b2-11ee-95e5-25556af6ae68.jpg "2D Structure of (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide")
| 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 | 99.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.65% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.19% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.48% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.08% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.45% | 90.20% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.80% | 91.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.11% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.38% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.55% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.36% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.15% | 98.75% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.94% | 82.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.54% | 94.45% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.48% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.87% | 90.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.86% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.66% | 99.15% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.15% | 99.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 85.38% | 94.01% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.31% | 85.31% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 85.15% | 83.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.59% | 98.05% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.60% | 96.25% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 83.50% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.34% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.14% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.88% | 96.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.00% | 89.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.67% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.28% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.05% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.03% | 96.67% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 184814 |
| LOTUS | LTS0121311 |
| wikiData | Q82880057 |