Antibiotic 128
| Internal ID | c213007c-efca-40fb-bbbf-bc308185b8f7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-4-[[1-[[(9Z)-13,32-dihydroxy-24-(1-hydroxyethyl)-3-(1-hydroxy-2-methylpropyl)-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCC(C2C(=O)NC(=CC3=CNC4=CC=CC=C43)C(=O)NC(C(=O)NC(C(=O)N5CCC(C5C(=O)O1)O)C(C(C)C)O)C(C)C6=CNC7=CC=CC=C76)O)C)C(C)O)NC(=O)C(CO)NC(=O)CC(C(=O)O)N |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCC(C2C(=O)N/C(=C\C3=CNC4=CC=CC=C43)/C(=O)NC(C(=O)NC(C(=O)N5CCC(C5C(=O)O1)O)C(C(C)C)O)C(C)C6=CNC7=CC=CC=C76)O)C)C(C)O)NC(=O)C(CO)NC(=O)CC(C(=O)O)N |
| InChI | InChI=1S/C59H77N13O19/c1-25(2)49(79)46-57(87)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(82)38(24-73)65-41(77)20-34(60)58(88)89)55(85)68-44(28(5)74)54(84)64-27(4)50(80)63-23-42(78)71-17-15-39(75)47(71)56(86)66-37(19-30-21-61-35-13-9-7-11-31(30)35)51(81)67-43(53(83)70-46)26(3)33-22-62-36-14-10-8-12-32(33)36/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,79H,15-18,20,23-24,60H2,1-6H3,(H,63,80)(H,64,84)(H,65,77)(H,66,86)(H,67,81)(H,68,85)(H,69,82)(H,70,83)(H,88,89)/b37-19- |
| InChI Key | FJEKCPBQVANMTA-KOKCXWAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H77N13O19 |
| Molecular Weight | 1272.30 g/mol |
| Exact Mass | 1271.54586728 g/mol |
| Topological Polar Surface Area (TPSA) | 496.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -4.98 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 13 |
| 19246-24-3 |
| 2-amino-4-[[1-[[(9Z)-13,32-dihydroxy-24-(1-hydroxyethyl)-3-(1-hydroxy-2-methylpropyl)-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| NSC-235069 |
| L-Proline,.beta.-didehydro-L-tryptophyl-cis-3-hydroxy-, .beta.1-lactone |
| 18H-Dipyrrolo[2,1'-o][1,4,7,10,13,16,19,22,25]oxaoctaazacyclooctacosine |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7164 | 71.64% |
| Caco-2 | - | 0.8667 | 86.67% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4744 | 47.44% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9260 | 92.60% |
| MATE1 inhibitior | - | 0.7694 | 76.94% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9741 | 97.41% |
| P-glycoprotein inhibitior | + | 0.7428 | 74.28% |
| P-glycoprotein substrate | + | 0.8581 | 85.81% |
| CYP3A4 substrate | + | 0.7490 | 74.90% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8308 | 83.08% |
| CYP3A4 inhibition | - | 0.5863 | 58.63% |
| CYP2C9 inhibition | - | 0.8810 | 88.10% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.8946 | 89.46% |
| CYP2C8 inhibition | + | 0.7979 | 79.79% |
| CYP inhibitory promiscuity | - | 0.7967 | 79.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4904 | 49.04% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| skin sensitisation | - | 0.8689 | 86.89% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5726 | 57.26% |
| Acute Oral Toxicity (c) | III | 0.5842 | 58.42% |
| Estrogen receptor binding | + | 0.6448 | 64.48% |
| Androgen receptor binding | + | 0.7555 | 75.55% |
| Thyroid receptor binding | + | 0.7220 | 72.20% |
| Glucocorticoid receptor binding | + | 0.7637 | 76.37% |
| Aromatase binding | + | 0.7257 | 72.57% |
| PPAR gamma | + | 0.7880 | 78.80% |
| Honey bee toxicity | - | 0.6403 | 64.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8848 | 88.48% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.99% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.67% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.31% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.96% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.88% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.80% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.07% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.48% | 90.20% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.73% | 80.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.09% | 83.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.04% | 98.05% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.01% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.98% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.95% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.68% | 95.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.53% | 95.83% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.42% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.38% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.49% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.98% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.89% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.43% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.88% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.09% | 96.47% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.82% | 92.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.78% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.31% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.26% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.22% | 90.71% |
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 | 5476484 |
| LOTUS | LTS0150338 |
| wikiData | Q105105136 |