3-[12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic acid
| Internal ID | fdf003b7-adbb-4c74-9273-0b19746441bd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H56N6O12/c1-3-4-5-6-10-13-37-41(65-37)46(62)52-39-26(2)64-47(63)40(28-14-16-30(54)17-15-28)53-44(60)36(23-29-25-48-33-19-18-31(55)24-32(29)33)50-42(58)34(20-21-38(56)57)49-43(59)35(51-45(39)61)22-27-11-8-7-9-12-27/h7-9,11-12,14-19,24-26,34-37,39-41,48,54-55H,3-6,10,13,20-23H2,1-2H3,(H,49,59)(H,50,58)(H,51,61)(H,52,62)(H,53,60)(H,56,57) |
| InChI Key | QHIBPNXVPCLUDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H56N6O12 |
| Molecular Weight | 897.00 g/mol |
| Exact Mass | 896.39562124 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 3-[12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-xithr1-dl-phe-dl-glu-dl-trp5-oh-dl-ntyr-1.jpg "2D Structure of 3-[12-benzyl-15-[(3-heptyloxirane-2-carbonyl)amino]-6-[(5-hydroxy-1H-indol-3-yl)methyl]-3-(4-hydroxyphenyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-9-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.55% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.60% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.72% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.41% | 91.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.23% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.17% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.84% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.53% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.07% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.00% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.63% | 94.73% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.12% | 82.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.93% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.77% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 83.45% | 99.52% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.37% | 98.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.23% | 98.89% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.05% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.66% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.00% | 91.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.58% | 89.62% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.20% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816207 |
| LOTUS | LTS0114262 |
| wikiData | Q104195818 |