Tutuilamide A
| Internal ID | ffda88be-22f5-436d-b58a-55ee01323537 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(=CC)NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C)NC(=O)C(C)NC(=O)CC(=CCl)C |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)/C(=C/C)/NC1=O)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C)NC(=O)[C@H](C)NC(=O)C/C(=C/Cl)/C |
| InChI | InChI=1S/C51H69ClN8O12/c1-10-29(6)42(57-44(64)30(7)53-39(62)23-28(5)26-52)47(67)58-43-31(8)72-51(71)41(27(3)4)56-46(66)37(24-33-17-19-34(61)20-18-33)59(9)50(70)38(25-32-15-13-12-14-16-32)60-40(63)22-21-36(49(60)69)55-45(65)35(11-2)54-48(43)68/h11-20,26-27,29-31,36-38,40-43,61,63H,10,21-25H2,1-9H3,(H,53,62)(H,54,68)(H,55,65)(H,56,66)(H,57,64)(H,58,67)/b28-26+,35-11-/t29-,30-,31+,36-,37-,38-,40+,41-,42-,43-/m0/s1 |
| InChI Key | CWLDDHHTMAJFMM-LKVOOIPRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H69ClN8O12 |
| Molecular Weight | 1021.60 g/mol |
| Exact Mass | 1020.4723474 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 5.10 |
| DTXSID301046939 |
| (2S,3S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylpentanamide |
| (2S,3S)-N-((2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-((4-hydroxyphenyl)methyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo(16.3.1)docosan-12-yl)-2-(((2S)-2-(((E)-4-chloro-3-methylbut-3-enoyl)amino)propanoyl)amino)-3-methylpentanamide |
| RefChem:192601 |
| DTXCID201528754 |
| (2S,3S)-N-((2S,5S,8S,11R,12S,18S,21R,Z)-2-benzyl-15-ethylidene-21-hydroxy-5-(4-hydroxybenzyl)-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo(16.3.1)docosan-12-yl)-2-((S)-2-((E)-4-chloro-3-methylbut-3-enamido)propanamido)-3-methylpentanamide |
| CHEMBL5284383 |
| 2756129-42-5 |
| orb1981206 |
| CHEBI:212802 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.51% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.23% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 95.87% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.02% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.81% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.80% | 98.59% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.57% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.48% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.36% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.08% | 97.64% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.34% | 93.67% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.08% | 85.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.07% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL268 | P43235 | Cathepsin K | 86.36% | 96.85% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.61% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.28% | 95.93% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.54% | 98.57% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.40% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.43% | 89.44% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.27% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.42% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.33% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.86% | 92.88% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.61% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683664 |
| LOTUS | LTS0124190 |
| wikiData | Q104202985 |