(2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
| Internal ID | e0363a29-c481-4c7e-8af4-6ae852789125 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/b27-22-/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37+/m0/s1 |
| InChI Key | ZSYPDXOLYNZQGO-QTZMLTNXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H67N5O8S |
| Molecular Weight | 826.10 g/mol |
| Exact Mass | 825.47103529 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclonmeala-d-aile-pro-unk-tyrme.jpg "2D Structure of (2S,3S,5S,7S,10S,16R,19S,22S,25Z,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,19,20,25-pentamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6477 | 64.77% |
| Caco-2 | - | 0.8503 | 85.03% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4119 | 41.19% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9094 | 90.94% |
| P-glycoprotein inhibitior | + | 0.7788 | 77.88% |
| P-glycoprotein substrate | + | 0.8557 | 85.57% |
| CYP3A4 substrate | + | 0.7386 | 73.86% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8632 | 86.32% |
| CYP3A4 inhibition | + | 0.5824 | 58.24% |
| CYP2C9 inhibition | - | 0.6942 | 69.42% |
| CYP2C19 inhibition | - | 0.5843 | 58.43% |
| CYP2D6 inhibition | - | 0.8816 | 88.16% |
| CYP1A2 inhibition | - | 0.8113 | 81.13% |
| CYP2C8 inhibition | + | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | - | 0.6844 | 68.44% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.7533 | 75.33% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3687 | 36.87% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5615 | 56.15% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7365 | 73.65% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.8361 | 83.61% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.5919 | 59.19% |
| Glucocorticoid receptor binding | + | 0.7655 | 76.55% |
| Aromatase binding | + | 0.6857 | 68.57% |
| PPAR gamma | + | 0.8085 | 80.85% |
| Honey bee toxicity | - | 0.6628 | 66.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.66% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.83% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.33% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.19% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.42% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.48% | 97.05% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 91.96% | 92.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.47% | 94.66% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.45% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.02% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.49% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.69% | 93.65% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.78% | 97.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.62% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.48% | 99.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.29% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.19% | 92.62% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 86.05% | 95.12% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.02% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.98% | 95.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.72% | 96.31% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.72% | 81.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.94% | 93.40% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.85% | 87.67% |
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.
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| There are no matching plants. |
| PubChem | 162937880 |
| LOTUS | LTS0235641 |
| wikiData | Q105382791 |