[(1S)-1-[(3S,6R,12Z,15R,16R,19S,22R,25S,27S)-19-(2-amino-2-oxoethyl)-12-ethylidene-15-hydroxy-22-[(2-hydroxyphenyl)methyl]-3-[(1R)-1-methoxyethyl]-10,27-dimethyl-16-(3-methylbutyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-6-yl]-2-(carbamoylamino)-2-oxoethyl] hydrogen sulfate
| Internal ID | d253650c-1d29-48cb-876c-827d536110ae |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | [(1S)-1-[(3S,6R,12Z,15R,16R,19S,22R,25S,27S)-19-(2-amino-2-oxoethyl)-12-ethylidene-15-hydroxy-22-[(2-hydroxyphenyl)methyl]-3-[(1R)-1-methoxyethyl]-10,27-dimethyl-16-(3-methylbutyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-6-yl]-2-(carbamoylamino)-2-oxoethyl] hydrogen sulfate |
| SMILES (Canonical) | CC=C1C(=O)N(CC(=O)NC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)O)CCC(C)C)CC(=O)N)CC3=CC=CC=C3O)C)C(C)OC)C(C(=O)NC(=O)N)OS(=O)(=O)O)C |
| SMILES (Isomeric) | C/C=C\1/C(=O)N(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](C(=O)N1)O)CCC(C)C)CC(=O)N)CC3=CC=CC=C3O)C)[C@@H](C)OC)[C@@H](C(=O)NC(=O)N)OS(=O)(=O)O)C |
| InChI | InChI=1S/C44H65N11O18S/c1-8-24-42(66)54(6)19-31(58)51-33(35(73-74(69,70)71)41(65)53-44(46)68)39(63)52-32(22(5)72-7)43(67)55-18-21(4)15-28(55)38(62)50-26(16-23-11-9-10-12-29(23)56)36(60)49-27(17-30(45)57)37(61)48-25(14-13-20(2)3)34(59)40(64)47-24/h8-12,20-22,25-28,32-35,56,59H,13-19H2,1-7H3,(H2,45,57)(H,47,64)(H,48,61)(H,49,60)(H,50,62)(H,51,58)(H,52,63)(H,69,70,71)(H3,46,53,65,68)/b24-8-/t21-,22+,25+,26+,27-,28-,32-,33+,34+,35-/m0/s1 |
| InChI Key | CQABTNZDURWWOD-PTNRZPEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H65N11O18S |
| Molecular Weight | 1068.10 g/mol |
| Exact Mass | 1067.42297544 g/mol |
| Topological Polar Surface Area (TPSA) | 452.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-[(3S,6R,12Z,15R,16R,19S,22R,25S,27S)-19-(2-amino-2-oxoethyl)-12-ethylidene-15-hydroxy-22-[(2-hydroxyphenyl)methyl]-3-[(1R)-1-methoxyethyl]-10,27-dimethyl-16-(3-methylbutyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-6-yl]-2-(carbamoylamino)-2-oxoethyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/405defa0-86e1-11ee-beac-895c6deb8b6f.jpg "2D Structure of [(1S)-1-[(3S,6R,12Z,15R,16R,19S,22R,25S,27S)-19-(2-amino-2-oxoethyl)-12-ethylidene-15-hydroxy-22-[(2-hydroxyphenyl)methyl]-3-[(1R)-1-methoxyethyl]-10,27-dimethyl-16-(3-methylbutyl)-2,5,8,11,14,18,21,24-octaoxo-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-6-yl]-2-(carbamoylamino)-2-oxoethyl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.67% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.27% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.51% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.65% | 95.83% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.23% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.81% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.64% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.51% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.23% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.17% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.09% | 96.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.62% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.36% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.53% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.91% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.62% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.58% | 93.03% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.47% | 91.38% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 81.73% | 95.42% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.40% | 95.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.26% | 94.66% |
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.
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| There are no matching plants. |
| PubChem | 46855798 |
| LOTUS | LTS0111456 |
| wikiData | Q104967863 |