Maltacine B1a
| Internal ID | 620074fb-aa86-4d8d-b66e-03211d61424a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-9-(4-hydroxybutyl)-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclohentriacont-21-yl]propanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)OCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCO)CCCN)CC3=CC=C(C=C3)O)C(C)O)CCC(=O)O)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5 |
| SMILES (Isomeric) | CCC(C)C1C(=O)OCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCO)CCCN)CC3=CC=C(C=C3)O)C(C)O)CCC(=O)O)C)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCC(=O)N)NC(=O)C5CCCN5 |
| InChI | InChI=1S/C72H104N14O21/c1-5-39(2)59-72(106)107-35-9-7-13-49(79-68(102)54(36-42-16-22-45(89)23-17-42)82-66(100)52(28-30-57(74)92)81-62(96)48-15-11-33-75-48)63(97)76-40(3)61(95)77-53(29-31-58(93)94)67(101)86-60(41(4)88)71(105)84-55(37-43-18-24-46(90)25-19-43)69(103)80-51(14-10-32-73)64(98)78-50(12-6-8-34-87)65(99)83-56(70(104)85-59)38-44-20-26-47(91)27-21-44/h16-27,39-41,48-56,59-60,75,87-91H,5-15,28-38,73H2,1-4H3,(H2,74,92)(H,76,97)(H,77,95)(H,78,98)(H,79,102)(H,80,103)(H,81,96)(H,82,100)(H,83,99)(H,84,105)(H,85,104)(H,86,101)(H,93,94) |
| InChI Key | VRVZMVNJCUIYQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H104N14O21 |
| Molecular Weight | 1501.70 g/mol |
| Exact Mass | 1500.75004638 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | -1.60 |
| 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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.90% | 93.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.86% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.20% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.07% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.06% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.05% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.70% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.62% | 95.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.58% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.33% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.60% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.43% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 95.22% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.16% | 100.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 95.09% | 88.10% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.07% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.41% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.59% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.20% | 96.47% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.17% | 96.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.74% | 95.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.72% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.70% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.36% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.20% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.93% | 93.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.88% | 88.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.78% | 100.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.35% | 98.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.31% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.96% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.85% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.69% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.46% | 96.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.06% | 97.93% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 88.84% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.27% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.02% | 91.19% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.85% | 88.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.44% | 97.64% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.33% | 98.94% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 86.68% | 95.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.46% | 85.14% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.36% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.28% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.17% | 96.90% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.82% | 97.33% |
| CHEMBL1801 | P00747 | Plasminogen | 85.65% | 92.44% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.59% | 94.55% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.77% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.69% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.38% | 95.93% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.34% | 96.33% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.30% | 98.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.11% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.05% | 82.69% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.49% | 100.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.42% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.37% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.00% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.77% | 94.75% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 81.94% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.89% | 92.32% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 81.26% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.05% | 89.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.56% | 95.83% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.55% | 93.18% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.41% | 98.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.11% | 85.00% |
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 | 139583720 |
| LOTUS | LTS0023057 |
| wikiData | Q75066676 |