[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate
| Internal ID | 53ddb0c9-6d74-4991-9a03-a407ba39772f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate |
| SMILES (Canonical) | CCC(C)C1C(CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)OC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4)C)CC5=CC=C(C=C5)OC)C)CC(C)C)C)C(C)C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)OC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCC(=O)N4)C)CC5=CC=C(C=C5)OC)C)CC(C)C)C)C(C)C)O |
| InChI | InChI=1S/C67H102N10O19/c1-15-37(8)54-50(78)33-53(81)96-57(36(6)7)56(82)38(9)58(83)71-45(30-34(2)3)63(88)77-29-17-19-47(77)65(90)75(13)49(32-41-20-22-42(93-14)23-21-41)67(92)94-39(10)55(61(86)72-54)73-60(85)48(31-35(4)5)74(12)64(89)46-18-16-28-76(46)62(87)40(11)95-66(91)44(24-26-51(68)79)70-59(84)43-25-27-52(80)69-43/h20-23,34-40,43-50,54-55,57,78H,15-19,24-33H2,1-14H3,(H2,68,79)(H,69,80)(H,70,84)(H,71,83)(H,72,86)(H,73,85)/t37-,38-,39+,40-,43-,44-,45-,46-,47-,48+,49-,50-,54+,55-,57-/m0/s1 |
| InChI Key | VHSSLKMDPXVAFW-VQGJMLBKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C67H102N10O19 |
| Molecular Weight | 1351.60 g/mol |
| Exact Mass | 1350.73227106 g/mol |
| Topological Polar Surface Area (TPSA) | 395.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![2D Structure of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/e647f1c0-87b6-11ee-a952-550bf4ad3d56.jpg "2D Structure of [(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] (2S)-5-amino-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4879 | 48.79% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4766 | 47.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7981 | 79.81% |
| OATP1B3 inhibitior | + | 0.9130 | 91.30% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8765 | 87.65% |
| CYP3A4 substrate | + | 0.7639 | 76.39% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| CYP3A4 inhibition | - | 0.7131 | 71.31% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8954 | 89.54% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | - | 0.9546 | 95.46% |
| CYP2C8 inhibition | + | 0.8325 | 83.25% |
| CYP inhibitory promiscuity | - | 0.9746 | 97.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5989 | 59.89% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7796 | 77.96% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5195 | 51.95% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.9417 | 94.17% |
| Acute Oral Toxicity (c) | III | 0.6308 | 63.08% |
| Estrogen receptor binding | + | 0.6670 | 66.70% |
| Androgen receptor binding | + | 0.7668 | 76.68% |
| Thyroid receptor binding | + | 0.6988 | 69.88% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | + | 0.7491 | 74.91% |
| PPAR gamma | + | 0.8071 | 80.71% |
| Honey bee toxicity | - | 0.6143 | 61.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8921 | 89.21% |
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 | 99.96% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.94% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.73% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.94% | 90.08% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 96.92% | 96.76% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.80% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.60% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.54% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.46% | 95.56% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 96.40% | 98.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.39% | 99.17% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.12% | 96.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.79% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.60% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.51% | 90.17% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.39% | 94.66% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.97% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.82% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.64% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.60% | 98.33% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 94.57% | 97.79% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 93.74% | 95.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 93.53% | 96.39% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.51% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.96% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.53% | 90.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.51% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.26% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.95% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.21% | 97.25% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 89.90% | 97.29% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.81% | 97.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.45% | 94.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.12% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.67% | 82.86% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.35% | 85.14% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 88.19% | 97.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.91% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.96% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.49% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.94% | 91.11% |
| CHEMBL1628481 | P35414 | Apelin receptor | 85.47% | 97.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.35% | 95.89% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.18% | 97.86% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.79% | 92.12% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.77% | 94.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.77% | 97.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.74% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.49% | 99.18% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.74% | 94.33% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.72% | 94.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.97% | 94.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.72% | 92.86% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.20% | 95.93% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.55% | 95.39% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.54% | 92.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.29% | 88.56% |
| CHEMBL204 | P00734 | Thrombin | 80.73% | 96.01% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.63% | 98.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.33% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.21% | 99.23% |
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 | 10102964 |
| LOTUS | LTS0185148 |
| wikiData | Q105286604 |