5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15-[carboxy(methoxy)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]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
| Internal ID | 77d3aecf-b51a-4278-a212-b0d6c29a6a13 |
| 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(methoxy)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]-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/c1-9-36(3)19-13-11-12-14-23-52(93)80-46(29-40-33-77-42-21-16-15-20-41(40)42)66(106)83-44(24-26-55(96)97)63(103)86-48(31-51(76)92)69(109)88-59-39(6)116-73(114)58(37(4)10-2)87-65(105)45(25-27-56(98)99)84-67(107)47(30-50(75)91)81-53(94)34-78-70(110)60(61(115-8)72(112)113)89-64(104)43(22-17-18-28-74)82-68(108)49(32-57(100)101)85-62(102)38(5)79-54(95)35-90(7)71(59)111/h15-16,20-21,33,36-39,43-49,58-61,77H,9-14,17-19,22-32,34-35,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,108)(H,83,106)(H,84,107)(H,85,102)(H,86,103)(H,87,105)(H,88,109)(H,89,104)(H,96,97)(H,98,99)(H,100,101)(H,112,113) |
| InChI Key | PFLYCUBALPVHCB-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) | 682.00 Ų |
| XlogP | -4.90 |
| Atomic LogP (AlogP) | -4.80 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 38 |
| 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(methoxy)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]-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/b9b263f0-8768-11ee-b1eb-4b31d4432b3d.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(methoxy)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]-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 | + | 0.6058 | 60.58% |
| Caco-2 | - | 0.8619 | 86.19% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4976 | 49.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8111 | 81.11% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9577 | 95.77% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8794 | 87.94% |
| CYP3A4 substrate | + | 0.7570 | 75.70% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.8048 | 80.48% |
| CYP2C9 inhibition | - | 0.8365 | 83.65% |
| CYP2C19 inhibition | - | 0.8880 | 88.80% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.9191 | 91.91% |
| CYP2C8 inhibition | + | 0.8354 | 83.54% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5993 | 59.93% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | - | 0.7737 | 77.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7070 | 70.70% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6552 | 65.52% |
| skin sensitisation | - | 0.8872 | 88.72% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7042 | 70.42% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | - | 0.5294 | 52.94% |
| Androgen receptor binding | + | 0.7200 | 72.00% |
| Thyroid receptor binding | + | 0.7993 | 79.93% |
| Glucocorticoid receptor binding | + | 0.8378 | 83.78% |
| Aromatase binding | + | 0.8211 | 82.11% |
| PPAR gamma | + | 0.7765 | 77.65% |
| Honey bee toxicity | - | 0.6181 | 61.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7189 | 71.89% |
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 | 99.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.54% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.51% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.13% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.22% | 90.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.01% | 93.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 94.46% | 96.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.15% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.35% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.88% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.53% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.44% | 93.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.71% | 88.42% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.11% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.74% | 94.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 90.52% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.44% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.22% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.91% | 92.32% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.55% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.34% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.34% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.16% | 93.99% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.13% | 89.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.55% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.34% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.00% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.41% | 97.33% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.75% | 97.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.52% | 94.66% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.37% | 97.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.51% | 85.83% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.50% | 88.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.48% | 96.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.33% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.05% | 98.57% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.01% | 89.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.01% | 95.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.81% | 96.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.63% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.51% | 90.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.38% | 93.18% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.85% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.82% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 59669713 |
| LOTUS | LTS0241039 |
| wikiData | Q104194593 |