5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-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 | 9a0ff6b5-92d6-4b65-9f77-d92694e2ec98 |
| 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-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-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/C72H109N17O27/c1-8-34(3)18-12-10-11-13-22-48(91)79-44(28-38-31-76-40-20-15-14-19-39(38)40)65(107)82-43(24-26-52(96)97)64(106)87-56(58(100)60(75)102)69(111)86-55-37(6)116-72(115)54(35(4)9-2)85-63(105)42(23-25-51(94)95)83-66(108)45(29-47(74)90)80-49(92)32-77-68(110)57(59(101)71(113)114)88-62(104)41(21-16-17-27-73)81-67(109)46(30-53(98)99)84-61(103)36(5)78-50(93)33-89(7)70(55)112/h14-15,19-20,31,34-37,41-46,54-59,76,100-101H,8-13,16-18,21-30,32-33,73H2,1-7H3,(H2,74,90)(H2,75,102)(H,77,110)(H,78,93)(H,79,91)(H,80,92)(H,81,109)(H,82,107)(H,83,108)(H,84,103)(H,85,105)(H,86,111)(H,87,106)(H,88,104)(H,94,95)(H,96,97)(H,98,99)(H,113,114) |
| InChI Key | SMRPHNHMRZNNET-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H109N17O27 |
| Molecular Weight | 1644.70 g/mol |
| Exact Mass | 1643.76788127 g/mol |
| Topological Polar Surface Area (TPSA) | 713.00 Ų |
| XlogP | -4.90 |
| Atomic LogP (AlogP) | -6.48 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 22 |
| 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-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-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/b5bf0950-8310-11ee-88ac-1562b52272a8.jpg "2D Structure of 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-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 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8120 | 81.20% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8818 | 88.18% |
| CYP3A4 substrate | + | 0.7560 | 75.60% |
| CYP2C9 substrate | - | 0.7932 | 79.32% |
| CYP2D6 substrate | - | 0.8004 | 80.04% |
| 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 | + | 0.8327 | 83.27% |
| 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 | - | 0.8954 | 89.54% |
| 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 | + | 0.7105 | 71.05% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5378 | 53.78% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | - | 0.5404 | 54.04% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.8010 | 80.10% |
| Glucocorticoid receptor binding | + | 0.8439 | 84.39% |
| Aromatase binding | + | 0.8200 | 82.00% |
| PPAR gamma | + | 0.7822 | 78.22% |
| Honey bee toxicity | - | 0.6313 | 63.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 | 99.89% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.89% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.38% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.13% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.91% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.63% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.51% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.25% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.57% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.24% | 96.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 95.95% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.92% | 98.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.66% | 93.99% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.26% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.21% | 90.20% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.84% | 98.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.51% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.63% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.57% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.55% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.46% | 97.14% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.13% | 92.32% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.78% | 95.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.44% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.11% | 96.47% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.45% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 89.63% | 96.31% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.56% | 89.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.53% | 94.75% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.13% | 96.28% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.80% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.76% | 82.38% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 86.49% | 85.83% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.48% | 95.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.72% | 98.59% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.67% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.00% | 89.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.86% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.78% | 97.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.74% | 82.86% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.83% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.91% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.70% | 95.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.56% | 98.57% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.56% | 89.62% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.84% | 94.45% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.27% | 100.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.12% | 94.64% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.01% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.14% | 98.75% |
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 | 59669459 |
| LOTUS | LTS0109272 |
| wikiData | Q104197441 |