(8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
| Internal ID | ef46dd47-3e3f-4622-b701-9d45fd5c0b6d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)CO)CC(C)C)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)CC(C)C)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
| InChI | InChI=1S/C47H70N10O13/c1-25(2)20-34-43(64)56-35(46(68)69)23-39(60)52-32(14-11-19-50-47(48)49)42(63)53-31(16-15-26(3)21-27(4)37(70-7)22-30-12-9-8-10-13-30)28(5)40(61)54-33(45(66)67)17-18-38(59)51-29(6)41(62)57-36(24-58)44(65)55-34/h8-10,12-13,15-16,21,25,27-28,31-37,58H,6,11,14,17-20,22-24H2,1-5,7H3,(H,51,59)(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,64)(H,57,62)(H,66,67)(H,68,69)(H4,48,49,50)/b16-15+,26-21+/t27-,28-,31-,32-,33+,34-,35+,36?,37-/m0/s1 |
| InChI Key | PFBNCGWLTHYUQJ-QVFQUUEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H70N10O13 |
| Molecular Weight | 983.10 g/mol |
| Exact Mass | 982.51238233 g/mol |
| Topological Polar Surface Area (TPSA) | 372.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of (8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e9437880-8635-11ee-acb9-271cf3c31e32.jpg "2D Structure of (8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-5-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-19-methyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.07% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.54% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.59% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.45% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.12% | 97.64% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.80% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.41% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.29% | 94.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.89% | 90.20% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.80% | 93.67% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.87% | 89.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.51% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.19% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 87.06% | 92.97% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.61% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.71% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.92% | 97.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.54% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.44% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.39% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.25% | 85.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.66% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.43% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.05% | 97.05% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.97% | 88.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.39% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.20% | 98.75% |
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 | 163185013 |
| LOTUS | LTS0131356 |
| wikiData | Q104246589 |