N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide
| Internal ID | a8d97315-cacd-479f-849a-43054e0f45a6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(C(=O)OC(C(=O)OC(C(C(=O)O1)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)C(C)CC)(C)C)O)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(C(=O)OC(C(=O)O[C@@H](C(C(C(=O)O1)(C)C)O)CC2=CC=CC=C2)[C@@H](C)CC)NC(=O)C3=C(C(=CC=C3)NC=O)O)C |
| InChI | InChI=1S/C37H48N2O12/c1-8-20(3)29-35(46)49-26(18-23-14-11-10-12-15-23)31(42)37(6,7)36(47)51-30(21(4)9-2)34(45)48-22(5)27(33(44)50-29)39-32(43)24-16-13-17-25(28(24)41)38-19-40/h10-17,19-22,26-27,29-31,41-42H,8-9,18H2,1-7H3,(H,38,40)(H,39,43)/t20-,21-,22+,26+,27?,29?,30-,31?/m0/s1 |
| InChI Key | YKDMUTBDGVXFCK-VXTGJRAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H48N2O12 |
| Molecular Weight | 712.80 g/mol |
| Exact Mass | 712.32072497 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide](https://plantaedb.com/storage/docs/compounds/2023/11/f5c3ee50-85a1-11ee-83f1-17f005af12d1.jpg "2D Structure of N-[(7R,10S,15R)-15-benzyl-3,10-bis[(2S)-butan-2-yl]-14-hydroxy-7,13,13-trimethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-3-formamido-2-hydroxybenzamide")
| 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 | 98.93% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.85% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.11% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.51% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.67% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.98% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.93% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.64% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.18% | 91.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.16% | 97.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.36% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.64% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.60% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
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 | 162999965 |
| LOTUS | LTS0054103 |
| wikiData | Q105349614 |