2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
| Internal ID | 1ca8b5b2-896f-4784-9762-730aea5bf51e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H95N15O17/c1-25(2)20-32(58)47(79)65-35(22-27(5)6)50(82)72-42-45(31-16-13-12-14-17-31)89-56(88)36(24-73)67-54(86)41(44(77)46(59)78)68-37(75)23-63-51(83)39(30(11)74)70-52(84)38(28(7)8)69-48(80)33(18-15-19-62-57(60)61)64-49(81)34(21-26(3)4)66-53(85)40(71-55(42)87)43(76)29(9)10/h12-14,16-17,25-30,32-36,38-45,73-74,76-77H,15,18-24,58H2,1-11H3,(H2,59,78)(H,63,83)(H,64,81)(H,65,79)(H,66,85)(H,67,86)(H,68,75)(H,69,80)(H,70,84)(H,71,87)(H,72,82)(H4,60,61,62) |
| InChI Key | SHQGVBSYOMBSEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H95N15O17 |
| Molecular Weight | 1262.50 g/mol |
| Exact Mass | 1261.70303662 g/mol |
| Topological Polar Surface Area (TPSA) | 532.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -5.82 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 22 |
| SCHEMBL29711684 |
![2D Structure of 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/cid-3082767.jpg "2D Structure of 2-amino-N-[1-[[6-(2-amino-1-hydroxy-2-oxoethyl)-18-[3-(diaminomethylideneamino)propyl]-12-(1-hydroxyethyl)-3-(hydroxymethyl)-24-(1-hydroxy-2-methylpropyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5096 | 50.96% |
| Caco-2 | - | 0.8641 | 86.41% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4207 | 42.07% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7811 | 78.11% |
| BSEP inhibitior | + | 0.9174 | 91.74% |
| P-glycoprotein inhibitior | + | 0.7416 | 74.16% |
| P-glycoprotein substrate | + | 0.8889 | 88.89% |
| CYP3A4 substrate | + | 0.7250 | 72.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8018 | 80.18% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.8654 | 86.54% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.8892 | 88.92% |
| CYP2C8 inhibition | + | 0.7570 | 75.70% |
| CYP inhibitory promiscuity | - | 0.9882 | 98.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8184 | 81.84% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6439 | 64.39% |
| Acute Oral Toxicity (c) | III | 0.6057 | 60.57% |
| Estrogen receptor binding | + | 0.7142 | 71.42% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.7144 | 71.44% |
| Aromatase binding | + | 0.6910 | 69.10% |
| PPAR gamma | + | 0.8011 | 80.11% |
| Honey bee toxicity | - | 0.7247 | 72.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8067 | 80.67% |
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 | 99.53% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.48% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.27% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.14% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.64% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.52% | 93.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.06% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.09% | 99.17% |
| CHEMBL1801 | P00747 | Plasminogen | 92.98% | 92.44% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.39% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.70% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.09% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 89.61% | 98.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.67% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.44% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.00% | 90.93% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.47% | 89.63% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.20% | 94.64% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.85% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.80% | 90.71% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.63% | 99.35% |
| CHEMBL5028 | O14672 | ADAM10 | 84.29% | 97.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.74% | 89.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.98% | 98.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.71% | 83.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.45% | 95.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.39% | 80.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.00% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3082767 |
| LOTUS | LTS0201688 |
| wikiData | Q105253137 |