Maltacine B2b
| Internal ID | 19ebb859-90ed-4ef4-9861-bb76c701f411 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C73H106N14O21/c1-5-40(2)60-73(107)108-36-11-8-15-50(80-69(103)55(37-43-17-23-46(90)24-18-43)83-67(101)53(29-31-58(75)93)82-63(97)49-16-12-34-76-49)64(98)77-41(3)62(96)78-54(30-32-59(94)95)68(102)87-61(42(4)89)72(106)85-56(38-44-19-25-47(91)26-20-44)70(104)81-51(13-6-9-33-74)65(99)79-52(14-7-10-35-88)66(100)84-57(71(105)86-60)39-45-21-27-48(92)28-22-45/h17-28,40-42,49-57,60-61,76,88-92H,5-16,29-39,74H2,1-4H3,(H2,75,93)(H,77,98)(H,78,96)(H,79,99)(H,80,103)(H,81,104)(H,82,97)(H,83,101)(H,84,100)(H,85,106)(H,86,105)(H,87,102)(H,94,95) |
| InChI Key | UDWSRPPIGMXFFI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H106N14O21 |
| Molecular Weight | 1515.70 g/mol |
| Exact Mass | 1514.76569645 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -2.49 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 29 |
| 3-[12-(4-aminobutyl)-27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-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 |
| 3-(12-(4-aminobutyl)-27-((2-((5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-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 |
| RefChem:155464 |
| 3-(12-(4-Aminobutyl)-3-(butan-2-yl)-5,8,11,14,17,20,23,26-octahydroxy-27-((1-hydroxy-2-((1-hydroxy-2-((hydroxy(pyrrolidin-2-yl)methylidene)amino)-4-(C-hydroxycarbonimidoyl)butylidene)amino)-3-(4-hydroxyphenyl)propylidene)amino)-9-(4-hydroxybutyl)-18-(1-hydroxyethyl)-6,15-bis((4-hydroxyphenyl)methyl)-24-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-21-yl)propanoate |
| 3-[12-(4-Aminobutyl)-3-(butan-2-yl)-5,8,11,14,17,20,23,26-octahydroxy-27-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-4-(C-hydroxycarbonimidoyl)butylidene)amino]-3-(4-hydroxyphenyl)propylidene}amino)-9-(4-hydroxybutyl)-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-24-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-21-yl]propanoate |
| CHEBI:209530 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6680 | 66.80% |
| Caco-2 | - | 0.8631 | 86.31% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3697 | 36.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8320 | 83.20% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9584 | 95.84% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8780 | 87.80% |
| CYP3A4 substrate | + | 0.7427 | 74.27% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.7001 | 70.01% |
| CYP2C9 inhibition | - | 0.9229 | 92.29% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.8513 | 85.13% |
| CYP1A2 inhibition | - | 0.9260 | 92.60% |
| CYP2C8 inhibition | + | 0.7855 | 78.55% |
| CYP inhibitory promiscuity | - | 0.8703 | 87.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7956 | 79.56% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7287 | 72.87% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5175 | 51.75% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9373 | 93.73% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5674 | 56.74% |
| Acute Oral Toxicity (c) | III | 0.6511 | 65.11% |
| Estrogen receptor binding | + | 0.5734 | 57.34% |
| Androgen receptor binding | + | 0.7899 | 78.99% |
| Thyroid receptor binding | + | 0.6788 | 67.88% |
| Glucocorticoid receptor binding | + | 0.7752 | 77.52% |
| Aromatase binding | + | 0.7499 | 74.99% |
| PPAR gamma | + | 0.7678 | 76.78% |
| Honey bee toxicity | - | 0.7044 | 70.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7427 | 74.27% |
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 | 99.88% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.10% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.97% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.18% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.68% | 97.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.65% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.60% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.39% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.22% | 97.64% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 95.72% | 88.10% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.38% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.22% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.07% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.81% | 99.35% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.71% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.33% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.64% | 98.05% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.50% | 96.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.20% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.78% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.33% | 95.38% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.07% | 96.21% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.76% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.51% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.05% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.28% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.16% | 95.50% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.11% | 96.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.73% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.65% | 88.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.15% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 88.96% | 97.79% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.95% | 88.42% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 88.92% | 98.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.27% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.06% | 82.69% |
| CHEMBL1801 | P00747 | Plasminogen | 87.94% | 92.44% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.16% | 97.25% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.88% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.77% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.72% | 96.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 85.89% | 95.20% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.83% | 97.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.81% | 85.14% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.71% | 97.93% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 85.59% | 94.55% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.01% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.74% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 84.74% | 96.67% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.34% | 96.33% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 84.30% | 98.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.75% | 98.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.49% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.13% | 85.00% |
| CHEMBL3232685 | O00257 | E3 SUMO-protein ligase CBX4 | 83.09% | 93.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.75% | 93.18% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 82.46% | 100.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 82.44% | 99.17% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.37% | 92.32% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.17% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.10% | 82.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.95% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.94% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.56% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586982 |
| LOTUS | LTS0055350 |
| wikiData | Q77518734 |