N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
| Internal ID | 693be3f1-0bd6-4b67-9fdf-b78c979238a7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H76N10O12/c1-26(2)37-42(64)53-34(24-30-17-19-31(58)20-18-30)41(63)56-38(28(4)57)43(65)52-33(21-22-35(47)60)40(62)51-27(3)45(67)68-29(5)39(44(66)55-37)54-36(61)25-32(59)16-14-12-10-8-6-7-9-11-13-15-23-50-46(48)49/h17-20,26-29,32-34,37-39,57-59H,6-16,21-25H2,1-5H3,(H2,47,60)(H,51,62)(H,52,65)(H,53,64)(H,54,61)(H,55,66)(H,56,63)(H4,48,49,50) |
| InChI Key | HCNCOYXCNMBDQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76N10O12 |
| Molecular Weight | 961.20 g/mol |
| Exact Mass | 960.56441790 g/mol |
| Topological Polar Surface Area (TPSA) | 369.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-xithr1-dl-val-dl-tyr-dl-xithr-dl-gln-dl-ala-1.jpg "2D Structure of N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-12-[(4-hydroxyphenyl)methyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide")
| 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 | 99.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.43% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.33% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.69% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.72% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.04% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.49% | 90.08% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.42% | 83.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.62% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.41% | 97.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.77% | 98.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.21% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.67% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.54% | 94.75% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.52% | 91.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.33% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.19% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.40% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.23% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.65% | 96.90% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.35% | 89.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.20% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.73% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.09% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85084821 |
| LOTUS | LTS0213885 |
| wikiData | Q104167702 |