3-[26,27-Dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-propan-2-yl-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid
| Internal ID | f99d3f8a-8559-46d0-b212-451b4b22121e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-propan-2-yl-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid |
| SMILES (Canonical) | CC(C)C1C(=O)N2C(CCCN2)C(=O)NC(C(=O)NC(C(=O)N3C(CC4(C3NC5=C4C=CC(=C5Cl)Cl)O)C(=O)NC(C(=O)O1)C6(CC6)C)C(CC(=O)O)O)COC |
| SMILES (Isomeric) | CC(C)C1C(=O)N2C(CCCN2)C(=O)NC(C(=O)NC(C(=O)N3C(CC4(C3NC5=C4C=CC(=C5Cl)Cl)O)C(=O)NC(C(=O)O1)C6(CC6)C)C(CC(=O)O)O)COC |
| InChI | InChI=1S/C36H47Cl2N7O12/c1-15(2)26-32(53)45-19(6-5-11-39-45)29(50)40-18(14-56-4)28(49)41-25(21(46)12-22(47)48)31(52)44-20(30(51)43-27(33(54)57-26)35(3)9-10-35)13-36(55)16-7-8-17(37)23(38)24(16)42-34(36)44/h7-8,15,18-21,25-27,34,39,42,46,55H,5-6,9-14H2,1-4H3,(H,40,50)(H,41,49)(H,43,51)(H,47,48) |
| InChI Key | NIODADNQNLLDEA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H47Cl2N7O12 |
| Molecular Weight | 840.70 g/mol |
| Exact Mass | 839.2659753 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of 3-[26,27-Dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-propan-2-yl-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9fe52c80-8663-11ee-b5ea-a5e348596486.jpg "2D Structure of 3-[26,27-Dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-7-propan-2-yl-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.44% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.27% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.98% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.61% | 95.89% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 93.44% | 96.06% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.82% | 95.51% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.24% | 97.78% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.82% | 91.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.26% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.52% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.28% | 97.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.73% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.79% | 89.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.18% | 93.04% |
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.
| Picea abies |
| PubChem | 162954243 |
| LOTUS | LTS0136847 |
| wikiData | Q104172536 |