5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(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-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
| Internal ID | ea3e5f14-a62c-419f-9f78-822c886eb65e |
| 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-6-(2-carboxyethyl)-15,21-bis(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-carboxy-3-hydroxy-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/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113) |
| InChI Key | QQFZPBYCPGSPQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C72H108N16O27 |
| Molecular Weight | 1629.70 g/mol |
| Exact Mass | 1628.75698223 g/mol |
| Topological Polar Surface Area (TPSA) | 687.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -4.86 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 21 |
| 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-6-(2-carboxyethyl)-15,21-bis(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-carboxy-3-hydroxy-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/d6e7d100-868e-11ee-8fa4-77de3ac1e866.jpg "2D Structure of 5-[[1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(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-carboxy-3-hydroxy-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 | + | 0.5985 | 59.85% |
| Caco-2 | - | 0.8630 | 86.30% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4443 | 44.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8147 | 81.47% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9567 | 95.67% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8803 | 88.03% |
| CYP3A4 substrate | + | 0.7558 | 75.58% |
| 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 | + | 0.8277 | 82.77% |
| 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 | + | 0.7109 | 71.09% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8837 | 88.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6058 | 60.58% |
| Acute Oral Toxicity (c) | III | 0.5512 | 55.12% |
| Estrogen receptor binding | - | 0.5059 | 50.59% |
| Androgen receptor binding | + | 0.7163 | 71.63% |
| Thyroid receptor binding | + | 0.7748 | 77.48% |
| Glucocorticoid receptor binding | + | 0.8295 | 82.95% |
| Aromatase binding | + | 0.8105 | 81.05% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.6366 | 63.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 99.84% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.76% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.18% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.78% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.13% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.37% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.25% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.64% | 95.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 96.35% | 96.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.40% | 98.05% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.81% | 88.42% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.31% | 98.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.25% | 96.90% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.16% | 97.64% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.69% | 92.32% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.08% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.62% | 90.08% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.60% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.60% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.24% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.92% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.77% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.70% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.33% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.75% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.74% | 88.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.17% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.81% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.71% | 90.20% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.62% | 94.75% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.59% | 96.31% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.03% | 82.38% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 87.44% | 85.83% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.96% | 94.64% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.72% | 97.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.54% | 96.28% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.39% | 94.66% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 85.92% | 82.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.62% | 89.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.81% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.11% | 98.57% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.99% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.95% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.47% | 91.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.24% | 95.50% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 82.88% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.78% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.66% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.93% | 95.92% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.70% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.05% | 96.25% |
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 | 162977892 |
| LOTUS | LTS0166645 |
| wikiData | Q104196089 |