(2S)-N-[5-[3-[4-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
| Internal ID | b691ffb3-78ab-46ae-8b59-b6912f3858cb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles |
| IUPAC Name | (2S)-N-[5-[3-[4-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCN |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)C(=CN2)CC(=O)N[C@@H](CC(=O)N)C(=O)NCCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCNC(=O)CCNCCCCN |
| InChI | InChI=1S/C47H83N13O8/c48-19-2-5-20-50-29-15-42(64)55-25-9-7-22-52-31-17-44(66)57-27-11-8-23-53-32-18-43(65)56-26-10-6-21-51-30-16-41(63)54-24-3-1-4-28-58-47(68)38(34-40(49)62)60-45(67)33-36-35-59-37-13-12-14-39(61)46(36)37/h12-14,35,38,50-53,59,61H,1-11,15-34,48H2,(H2,49,62)(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,58,68)(H,60,67)/t38-/m0/s1 |
| InChI Key | BNAWODXLBHBKPJ-LHEWISCISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H83N13O8 |
| Molecular Weight | 958.20 g/mol |
| Exact Mass | 957.64875666 g/mol |
| Topological Polar Surface Area (TPSA) | 328.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of (2S)-N-[5-[3-[4-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide](https://plantaedb.com/storage/docs/compounds/2023/11/0f356690-8821-11ee-9d75-651fd4ff0041.jpg "2D Structure of (2S)-N-[5-[3-[4-[3-[4-[3-[4-[3-(4-aminobutylamino)propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)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 | 99.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.63% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.00% | 97.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 97.91% | 82.86% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.73% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.09% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.27% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.14% | 97.21% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 94.07% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.51% | 95.56% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 93.45% | 92.26% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 93.42% | 89.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.34% | 98.75% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.59% | 96.28% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.01% | 93.18% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.22% | 90.24% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 89.07% | 96.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.94% | 90.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.59% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.31% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.71% | 91.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.69% | 95.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.34% | 99.15% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.62% | 93.04% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.58% | 95.56% |
| CHEMBL3836 | P53667 | LIM domain kinase 1 | 83.56% | 90.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.05% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.90% | 96.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.19% | 98.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.11% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.02% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.64% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.59% | 97.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.26% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.11% | 88.56% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 80.90% | 88.33% |
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 | 10985876 |
| LOTUS | LTS0128664 |
| wikiData | Q104938702 |