5-[[4-amino-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-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
| Internal ID | 86cc0edc-78ee-4a36-b367-227377d27a81 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-[[4-amino-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-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C73H111N17O26/c1-9-35(3)19-13-11-12-14-23-50(92)80-45(28-40-32-77-42-21-16-15-20-41(40)42)67(109)83-44(24-25-53(95)96)66(108)89-60(61(103)62(76)104)71(113)88-59-39(7)116-73(115)58(36(4)10-2)87-70(112)57(37(5)27-54(97)98)86-69(111)46(29-49(75)91)81-51(93)33-78-64(106)47(30-55(99)100)85-65(107)43(22-17-18-26-74)82-68(110)48(31-56(101)102)84-63(105)38(6)79-52(94)34-90(8)72(59)114/h15-16,20-21,32,35-39,43-48,57-61,77,103H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,104)(H,78,106)(H,79,94)(H,80,92)(H,81,93)(H,82,110)(H,83,109)(H,84,105)(H,85,107)(H,86,111)(H,87,112)(H,88,113)(H,89,108)(H,95,96)(H,97,98)(H,99,100)(H,101,102) |
| InChI Key | JRMHENSFGVGIDF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H111N17O26 |
| Molecular Weight | 1642.80 g/mol |
| Exact Mass | 1641.78861671 g/mol |
| Topological Polar Surface Area (TPSA) | 693.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.21 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of 5-[[4-amino-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-hydroxy-1,4-dioxobutan-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/eccab4d0-86ff-11ee-b89b-790fe8764395.jpg "2D Structure of 5-[[4-amino-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-hydroxy-1,4-dioxobutan-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 | + | 0.5985 | 59.85% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9642 | 96.42% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8840 | 88.40% |
| CYP3A4 substrate | + | 0.7578 | 75.78% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.8617 | 86.17% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | - | 0.9252 | 92.52% |
| CYP2C8 inhibition | + | 0.8332 | 83.32% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.8237 | 82.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7091 | 70.91% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6434 | 64.34% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | - | 0.5209 | 52.09% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.7875 | 78.75% |
| Glucocorticoid receptor binding | + | 0.8348 | 83.48% |
| Aromatase binding | + | 0.8153 | 81.53% |
| PPAR gamma | + | 0.7732 | 77.32% |
| Honey bee toxicity | - | 0.6238 | 62.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6934 | 69.34% |
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 | 99.87% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.69% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.27% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.99% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.74% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.58% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.52% | 98.05% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.42% | 96.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.77% | 93.99% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.64% | 93.10% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.28% | 88.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.69% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.41% | 83.82% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.67% | 95.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.56% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.45% | 94.66% |
| CHEMBL4071 | P08311 | Cathepsin G | 92.26% | 94.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.13% | 91.81% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.71% | 97.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 91.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.49% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.49% | 93.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.40% | 96.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.59% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.90% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.45% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.93% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.84% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.84% | 89.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.72% | 89.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.55% | 96.85% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.47% | 88.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.25% | 82.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.97% | 92.32% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.87% | 96.47% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.75% | 95.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.59% | 98.75% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.45% | 98.57% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.83% | 97.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 84.14% | 85.83% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.11% | 93.18% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.10% | 82.86% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.94% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.43% | 96.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.02% | 96.25% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.00% | 97.06% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.05% | 100.00% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 81.03% | 95.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.76% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.67% | 95.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.59% | 96.31% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.29% | 100.00% |
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 | 59669444 |
| LOTUS | LTS0092264 |
| wikiData | Q104169809 |