5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
| Internal ID | 7e06c907-d607-42d0-9601-28664eda2ff9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C73H110N16O26/c1-9-36(3)19-13-11-12-14-23-52(91)79-46(28-41-33-76-43-21-16-15-20-42(41)43)67(108)82-45(24-25-55(94)95)66(107)85-50(32-59(102)103)70(111)88-62-40(7)115-73(114)61(37(4)10-2)87-71(112)60(38(5)27-56(96)97)86-69(110)47(29-51(75)90)80-53(92)34-77-64(105)48(30-57(98)99)84-65(106)44(22-17-18-26-74)81-68(109)49(31-58(100)101)83-63(104)39(6)78-54(93)35-89(8)72(62)113/h15-16,20-21,33,36-40,44-50,60-62,76H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,90)(H,77,105)(H,78,93)(H,79,91)(H,80,92)(H,81,109)(H,82,108)(H,83,104)(H,84,106)(H,85,107)(H,86,110)(H,87,112)(H,88,111)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103) |
| InChI Key | XMGYBHKJCHPHHZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H110N16O26 |
| Molecular Weight | 1627.70 g/mol |
| Exact Mass | 1626.77771768 g/mol |
| Topological Polar Surface Area (TPSA) | 667.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -3.58 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of 5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cf2c3c20-8062-11ee-805e-a9fb20956245.jpg "2D Structure of 5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15,21-bis(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6837 | 68.37% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4947 | 49.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.9193 | 91.93% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8851 | 88.51% |
| CYP3A4 substrate | + | 0.7550 | 75.50% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.8415 | 84.15% |
| CYP2C9 inhibition | - | 0.8759 | 87.59% |
| CYP2C19 inhibition | - | 0.8964 | 89.64% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | + | 0.8152 | 81.52% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7837 | 78.37% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.8037 | 80.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7000 | 70.00% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | III | 0.5178 | 51.78% |
| Estrogen receptor binding | - | 0.5227 | 52.27% |
| Androgen receptor binding | + | 0.7119 | 71.19% |
| Thyroid receptor binding | + | 0.7890 | 78.90% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.8135 | 81.35% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.6321 | 63.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7413 | 74.13% |
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 | 99.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.24% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.42% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.26% | 93.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.73% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.49% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.22% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.92% | 97.64% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.96% | 93.99% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.14% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.93% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.12% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.00% | 88.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.93% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.75% | 97.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.33% | 96.90% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.69% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.17% | 82.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.88% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.82% | 98.59% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.70% | 96.28% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.65% | 85.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 89.50% | 94.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.19% | 92.32% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.96% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.95% | 96.47% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.51% | 89.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.33% | 90.20% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.16% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.12% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL4801 | P29466 | Caspase-1 | 87.73% | 96.85% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.49% | 89.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.06% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.38% | 96.25% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 86.29% | 85.83% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.09% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.02% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.21% | 97.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.89% | 98.75% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.75% | 95.92% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.58% | 82.86% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.51% | 96.31% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.23% | 97.06% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.08% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.69% | 98.57% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.03% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.62% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.33% | 93.18% |
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 | 162871040 |
| LOTUS | LTS0233520 |
| wikiData | Q104201134 |