[1-[[1-[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
| Internal ID | 1148fff1-c6b1-453d-a292-a8c040271926 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [1-[[1-[2-[4-(diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H46N6O7/c1-21(41)47-30(18-23-9-12-25(42)13-10-23)32(45)39-27(17-22-7-3-2-4-8-22)33(46)40-28-20-26(43)14-11-24(28)19-29(40)31(44)37-15-5-6-16-38-34(35)36/h2-4,7-10,12-13,24,26-30,42-43H,5-6,11,14-20H2,1H3,(H,37,44)(H,39,45)(H4,35,36,38) |
| InChI Key | HUKJPWVQXNHUJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46N6O7 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.34279783 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [1-[[1-[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d2851020-8565-11ee-8068-f1ccfa938108.jpg "2D Structure of [1-[[1-[2-[4-(Diaminomethylideneamino)butylcarbamoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 98.03% | 96.01% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.81% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.96% | 97.21% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.56% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.38% | 97.64% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.27% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.08% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.47% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.29% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.23% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.22% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.33% | 91.19% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.59% | 91.81% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.64% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.61% | 82.69% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 86.09% | 96.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 84.90% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.31% | 89.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.71% | 90.20% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.18% | 96.61% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.12% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.10% | 93.04% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.92% | 96.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.84% | 98.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.82% | 98.89% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.08% | 97.53% |
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.
| Allium sativum |
| PubChem | 76513880 |
| LOTUS | LTS0190764 |
| wikiData | Q105280972 |