Herbicolin B
| Internal ID | e0bfe20a-2c2e-4b8a-a17c-3e19cec79dea |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(Z)-1-[[12-(3-amino-3-oxopropyl)-3-[3-(diaminomethylideneamino)propyl]-6,21-bis(1-hydroxyethyl)-7,25-dimethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]-3-hydroxytetradecanamide |
| SMILES (Canonical) | CCCCCCCCCCCC(CC(=O)NC(=CC)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC1=O)C(C)O)CC(C)C)CCC(=O)N)C)C(C)O)CCCN=C(N)N)C)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(CC(=O)N/C(=C\C)/C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC1=O)C(C)O)CC(C)C)CCC(=O)N)C)C(C)O)CCCN=C(N)N)C)O |
| InChI | InChI=1S/C52H91N13O15/c1-9-11-12-13-14-15-16-17-18-20-33(68)26-39(70)59-34(10-2)47(75)64-43-32(7)80-51(79)36(21-19-24-56-52(54)55)61-50(78)44(31(6)67)65(8)41(72)28-58-45(73)35(22-23-38(53)69)60-40(71)27-57-46(74)37(25-29(3)4)62-48(76)42(30(5)66)63-49(43)77/h10,29-33,35-37,42-44,66-68H,9,11-28H2,1-8H3,(H2,53,69)(H,57,74)(H,58,73)(H,59,70)(H,60,71)(H,61,78)(H,62,76)(H,63,77)(H,64,75)(H4,54,55,56)/b34-10- |
| InChI Key | YFNLBROYERMWJP-FWBDCHAOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C52H91N13O15 |
| Molecular Weight | 1138.40 g/mol |
| Exact Mass | 1137.67575925 g/mol |
| Topological Polar Surface Area (TPSA) | 448.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
| 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 | 99.73% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.51% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.41% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.00% | 89.63% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.85% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.44% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.43% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.13% | 98.05% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.92% | 93.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.69% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.56% | 96.90% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.50% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.97% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.58% | 90.71% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.39% | 90.24% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.24% | 94.64% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.86% | 96.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.49% | 93.56% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 89.99% | 85.83% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.86% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.74% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.64% | 92.86% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.31% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.13% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.46% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.44% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.33% | 93.67% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.78% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.98% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.39% | 91.81% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.25% | 95.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.23% | 92.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.90% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.77% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.61% | 92.88% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.54% | 92.12% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.99% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.84% | 88.42% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.19% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.70% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.26% | 97.79% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.65% | 91.38% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.57% | 94.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.32% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.26% | 91.24% |
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 | 6443862 |
| LOTUS | LTS0080378 |
| wikiData | Q105347692 |