3-[27-[[2-[[5-Amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid
| Internal ID | 64ad435a-d63e-4e21-a0c8-ee5ce3382136 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[27-[[2-[[5-amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C70H100N14O21/c1-7-36(4)57-70(104)105-34-45(89)33-53(80-65(99)50(30-39-12-18-42(86)19-13-39)79-62(96)48(24-26-54(72)90)76-60(94)46-11-9-29-73-46)67(101)82-56(35(2)3)68(102)77-49(25-27-55(91)92)63(97)84-58(38(6)85)69(103)81-51(31-40-14-20-43(87)21-15-40)64(98)75-47(10-8-28-71)61(95)74-37(5)59(93)78-52(66(100)83-57)32-41-16-22-44(88)23-17-41/h12-23,35-38,45-53,56-58,73,85-89H,7-11,24-34,71H2,1-6H3,(H2,72,90)(H,74,95)(H,75,98)(H,76,94)(H,77,102)(H,78,93)(H,79,96)(H,80,99)(H,81,103)(H,82,101)(H,83,100)(H,84,97)(H,91,92) |
| InChI Key | KWUUIADMVWGVAO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C70H100N14O21 |
| Molecular Weight | 1473.60 g/mol |
| Exact Mass | 1472.71874625 g/mol |
| Topological Polar Surface Area (TPSA) | 566.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -3.80 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 20 |
| Rotatable Bonds | 25 |
| There are no found synonyms. |
![2D Structure of 3-[27-[[2-[[5-Amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/fdf6ec20-7f57-11ee-a298-67fdf9f3d136.jpg "2D Structure of 3-[27-[[2-[[5-Amino-5-oxo-2-(pyrrolidine-2-carbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12-(3-aminopropyl)-3-butan-2-yl-29-hydroxy-18-(1-hydroxyethyl)-6,15-bis[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-24-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-21-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6525 | 65.25% |
| Caco-2 | - | 0.8633 | 86.33% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3767 | 37.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8284 | 82.84% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8896 | 88.96% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.7947 | 79.47% |
| CYP3A4 inhibition | - | 0.6490 | 64.90% |
| CYP2C9 inhibition | - | 0.9168 | 91.68% |
| CYP2C19 inhibition | - | 0.8778 | 87.78% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.9335 | 93.35% |
| CYP2C8 inhibition | + | 0.7934 | 79.34% |
| CYP inhibitory promiscuity | - | 0.8809 | 88.09% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6065 | 60.65% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9318 | 93.18% |
| Ames mutagenesis | - | 0.7437 | 74.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7202 | 72.02% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8757 | 87.57% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9484 | 94.84% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8047 | 80.47% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | + | 0.5888 | 58.88% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.7843 | 78.43% |
| Aromatase binding | + | 0.7335 | 73.35% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.6873 | 68.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7676 | 76.76% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.91% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.87% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.84% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.79% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.32% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.18% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.87% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.91% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 96.79% | 95.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.66% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.60% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.59% | 90.20% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.45% | 90.08% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 95.67% | 97.64% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 95.14% | 98.35% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.91% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.64% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.52% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.20% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.71% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.45% | 97.14% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.29% | 95.38% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 92.92% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.80% | 90.71% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 92.51% | 88.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.41% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.94% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.76% | 91.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.53% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.39% | 98.05% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 89.53% | 94.55% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.16% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.81% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.56% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.21% | 95.89% |
| CHEMBL1801 | P00747 | Plasminogen | 87.98% | 92.44% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.81% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.71% | 89.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.70% | 96.21% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 87.45% | 98.94% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.40% | 96.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.02% | 88.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.37% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.35% | 85.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.91% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.83% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.09% | 95.50% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 83.81% | 96.21% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.55% | 96.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.96% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.75% | 97.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.70% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.15% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.10% | 97.21% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.04% | 98.57% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.69% | 92.88% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.47% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.44% | 98.00% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 80.08% | 97.79% |
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 | 163077781 |
| LOTUS | LTS0257469 |
| wikiData | Q105147115 |