N-[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
| Internal ID | b953ded8-4b37-493d-a915-229eb5bc65ea |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[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) | |
| SMILES (Isomeric) | |
| 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) |
| InChI Key | YFNLBROYERMWJP-UHFFFAOYSA-N |
| Popularity | 0 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 |
| Atomic LogP (AlogP) | -2.77 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of N-[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](https://plantaedb.com/storage/docs/compounds/2023/11/fb30d280-8659-11ee-9e58-411063be82f5.jpg "2D Structure of N-[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")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5678 | 56.78% |
| Caco-2 | - | 0.8606 | 86.06% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4847 | 48.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8042 | 80.42% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8862 | 88.62% |
| CYP3A4 substrate | + | 0.7331 | 73.31% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8647 | 86.47% |
| CYP3A4 inhibition | - | 0.7224 | 72.24% |
| CYP2C9 inhibition | - | 0.8122 | 81.22% |
| CYP2C19 inhibition | - | 0.7980 | 79.80% |
| CYP2D6 inhibition | - | 0.8989 | 89.89% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | + | 0.7474 | 74.74% |
| CYP inhibitory promiscuity | - | 0.9911 | 99.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5412 | 54.12% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.8971 | 89.71% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3602 | 36.02% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5037 | 50.37% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5395 | 53.95% |
| Acute Oral Toxicity (c) | III | 0.5647 | 56.47% |
| Estrogen receptor binding | + | 0.6965 | 69.65% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.5471 | 54.71% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | + | 0.7159 | 71.59% |
| PPAR gamma | + | 0.7606 | 76.06% |
| Honey bee toxicity | - | 0.7013 | 70.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.6836 | 68.36% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 194570 |
| LOTUS | LTS0077173 |
| wikiData | Q104201645 |