13-[21-(2-Carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid
| Internal ID | 4d07da57-7694-448d-b860-cb7f9530fcba |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 13-[21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H95N7O16/c1-30(2)23-38-50(72)59-40(25-32(5)6)53(75)62-48(34(9)10)54(76)60-41(28-47(69)70)52(74)58-39(24-31(3)4)51(73)61-42(26-33(7)8)55(77)78-43(29-44(64)56-37(49(71)57-38)21-22-45(65)66)35(11)19-17-15-13-12-14-16-18-20-36(63)27-46(67)68/h30-43,48,63H,12-29H2,1-11H3,(H,56,64)(H,57,71)(H,58,74)(H,59,72)(H,60,76)(H,61,73)(H,62,75)(H,65,66)(H,67,68)(H,69,70) |
| InChI Key | GXJLAKZMJQKITL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H95N7O16 |
| Molecular Weight | 1110.40 g/mol |
| Exact Mass | 1109.68352997 g/mol |
| Topological Polar Surface Area (TPSA) | 362.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of 13-[21-(2-Carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e554f060-7fbd-11ee-aaee-69b9c610f78a.jpg "2D Structure of 13-[21-(2-Carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytetradecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5924 | 59.24% |
| Caco-2 | - | 0.8576 | 85.76% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6768 | 67.68% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8517 | 85.17% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7890 | 78.90% |
| BSEP inhibitior | + | 0.9026 | 90.26% |
| P-glycoprotein inhibitior | + | 0.7392 | 73.92% |
| P-glycoprotein substrate | + | 0.8144 | 81.44% |
| CYP3A4 substrate | + | 0.6603 | 66.03% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.9410 | 94.10% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9416 | 94.16% |
| CYP1A2 inhibition | - | 0.9491 | 94.91% |
| CYP2C8 inhibition | - | 0.6237 | 62.37% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3706 | 37.06% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5144 | 51.44% |
| Acute Oral Toxicity (c) | III | 0.6639 | 66.39% |
| Estrogen receptor binding | + | 0.7772 | 77.72% |
| Androgen receptor binding | + | 0.6783 | 67.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6186 | 61.86% |
| Aromatase binding | + | 0.6781 | 67.81% |
| PPAR gamma | + | 0.7305 | 73.05% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.3853 | 38.53% |
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 | 99.45% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.73% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.16% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.82% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 93.12% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.66% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.76% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.08% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.02% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.74% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.92% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.76% | 99.35% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.50% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.03% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.03% | 94.66% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.97% | 99.23% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.91% | 96.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.81% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.15% | 93.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.14% | 82.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.14% | 92.32% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.94% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.79% | 97.09% |
| CHEMBL4071 | P08311 | Cathepsin G | 84.10% | 94.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.36% | 98.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.06% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.13% | 88.56% |
| CHEMBL209 | P07477 | Trypsin I | 81.91% | 90.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.57% | 85.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.46% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.23% | 94.73% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.17% | 98.57% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.11% | 92.50% |
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 | 162980536 |
| LOTUS | LTS0026639 |
| wikiData | Q105023098 |