3-[[6-(4-Aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid
| Internal ID | 2f016f8d-da36-487a-a4d5-8daf150eccdd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[[6-(4-aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid |
| SMILES (Canonical) | CCC(C)CCCCCCCCC(=O)CC(=O)NC(CS(=O)(=O)O)C(=O)NC1C(OC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)CO)CN)C(C)C)CO)CCCCN)C)C |
| SMILES (Isomeric) | CCC(C)CCCCCCCCC(=O)CC(=O)NC(CS(=O)(=O)O)C(=O)NC1C(OC(=O)CN(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)CO)CN)C(C)C)CO)CCCCN)C)C |
| InChI | InChI=1S/C49H85N11O17S/c1-8-29(5)18-14-12-10-11-13-15-19-31(63)22-38(64)52-37(27-78(74,75)76)46(70)59-41-30(6)77-39(65)24-60(7)49(73)33(20-16-17-21-50)54-44(68)35(25-61)56-47(71)40(28(3)4)58-42(66)32(9-2)53-43(67)34(23-51)55-45(69)36(26-62)57-48(41)72/h9,28-30,33-37,40-41,61-62H,8,10-27,50-51H2,1-7H3,(H,52,64)(H,53,67)(H,54,68)(H,55,69)(H,56,71)(H,57,72)(H,58,66)(H,59,70)(H,74,75,76) |
| InChI Key | PHDNRQWSNXDWOT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H85N11O17S |
| Molecular Weight | 1132.30 g/mol |
| Exact Mass | 1131.58456146 g/mol |
| Topological Polar Surface Area (TPSA) | 452.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -3.45 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 3-[[6-(4-Aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2b707ec0-8592-11ee-9283-b7ec9862b3f9.jpg "2D Structure of 3-[[6-(4-Aminobutyl)-18-(aminomethyl)-15-ethylidene-9,21-bis(hydroxymethyl)-4,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-2-[(12-methyl-3-oxotetradecanoyl)amino]-3-oxopropane-1-sulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4756 | 47.56% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4763 | 47.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8048 | 80.48% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9461 | 94.61% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8750 | 87.50% |
| CYP3A4 substrate | + | 0.7273 | 72.73% |
| CYP2C9 substrate | - | 0.8051 | 80.51% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.8823 | 88.23% |
| CYP2C9 inhibition | - | 0.7572 | 75.72% |
| CYP2C19 inhibition | - | 0.7250 | 72.50% |
| CYP2D6 inhibition | - | 0.8728 | 87.28% |
| CYP1A2 inhibition | - | 0.7532 | 75.32% |
| CYP2C8 inhibition | + | 0.7436 | 74.36% |
| CYP inhibitory promiscuity | - | 0.9903 | 99.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.8974 | 89.74% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9092 | 90.92% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6483 | 64.83% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6842 | 68.42% |
| Acute Oral Toxicity (c) | III | 0.5784 | 57.84% |
| Estrogen receptor binding | + | 0.7537 | 75.37% |
| Androgen receptor binding | + | 0.6516 | 65.16% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | + | 0.6512 | 65.12% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.6879 | 68.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8679 | 86.79% |
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 |
|---|---|---|---|---|
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.07% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.50% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.95% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.89% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.46% | 98.05% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.79% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.26% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.57% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.62% | 89.63% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.06% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.87% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.44% | 91.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 91.17% | 92.32% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.53% | 96.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.29% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.23% | 93.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.96% | 96.47% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.52% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.39% | 91.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.19% | 89.50% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.06% | 99.35% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.55% | 98.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.31% | 95.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.55% | 93.56% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.38% | 89.92% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.95% | 95.71% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.51% | 80.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.25% | 93.18% |
| CHEMBL4374 | Q9Y5X4 | Photoreceptor-specific nuclear receptor | 85.23% | 85.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.10% | 98.57% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.88% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.67% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.55% | 92.12% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.30% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.63% | 98.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.04% | 92.88% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.89% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.74% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.31% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.04% | 97.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.95% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.73% | 100.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.58% | 97.31% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.16% | 80.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.99% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.68% | 95.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.11% | 85.11% |
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 | 163017433 |
| LOTUS | LTS0172184 |
| wikiData | Q104194729 |