(2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide
| Internal ID | cc8a944f-99ea-4c95-8afa-3952068ca3ef |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/t22-,23+,24-,25+,28+,29-,30-,33-,34-,35-,36-,37-/m0/s1 |
| InChI Key | IZUSQHCHSMJXLV-DEQHBZRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H69ClN8O14 |
| Molecular Weight | 981.50 g/mol |
| Exact Mass | 980.4621766 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | -1.14 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3ddfccd0-8603-11ee-b6b8-310f19feafc3.jpg "2D Structure of (2S,3R)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18R,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-hydroxybutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7333 | 73.33% |
| Caco-2 | - | 0.8636 | 86.36% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4345 | 43.45% |
| OATP2B1 inhibitior | - | 0.7210 | 72.10% |
| OATP1B1 inhibitior | + | 0.8075 | 80.75% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8390 | 83.90% |
| BSEP inhibitior | + | 0.8924 | 89.24% |
| P-glycoprotein inhibitior | + | 0.7333 | 73.33% |
| P-glycoprotein substrate | + | 0.8750 | 87.50% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | - | 0.7745 | 77.45% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | - | 0.8304 | 83.04% |
| CYP2C8 inhibition | + | 0.7672 | 76.72% |
| CYP inhibitory promiscuity | - | 0.9065 | 90.65% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5470 | 54.70% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9020 | 90.20% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9244 | 92.44% |
| Ames mutagenesis | - | 0.5682 | 56.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4627 | 46.27% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7549 | 75.49% |
| Acute Oral Toxicity (c) | III | 0.6420 | 64.20% |
| Estrogen receptor binding | + | 0.8284 | 82.84% |
| Androgen receptor binding | + | 0.6962 | 69.62% |
| Thyroid receptor binding | + | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.6082 | 60.82% |
| Aromatase binding | + | 0.6552 | 65.52% |
| PPAR gamma | + | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.7094 | 70.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.8898 | 88.98% |
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 | 99.92% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.75% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.60% | 91.11% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 97.56% | 95.34% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.38% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.90% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.79% | 98.59% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.70% | 93.67% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 93.53% | 93.92% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.88% | 98.57% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 92.66% | 92.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.40% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.60% | 93.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.52% | 96.90% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.17% | 85.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.82% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.99% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.82% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.81% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.37% | 90.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.99% | 98.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.72% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.90% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.10% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.56% | 96.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.61% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.45% | 97.25% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 85.31% | 80.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.63% | 96.61% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.56% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.92% | 85.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.56% | 92.62% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 82.34% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.95% | 92.32% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.54% | 94.66% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.66% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.10% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.01% | 94.75% |
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 | 5478947 |
| LOTUS | LTS0271127 |
| wikiData | Q105113086 |