Chaiyaphumine B
| Internal ID | 204a691c-a0a6-41b0-b4f6-2e99df8014c5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(3R,6R,9S,10R,13S,16S)-6-benzyl-13-(1H-indol-3-ylmethyl)-3,10-dimethyl-2,5,8,12,15-pentaoxo-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-9-yl]butanamide |
| SMILES (Canonical) | CCCC(=O)NC1C(OC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C |
| SMILES (Isomeric) | CCCC(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](NC1=O)CC3=CC=CC=C3)C)CC4=CNC5=CC=CC=C54)C |
| InChI | InChI=1S/C36H44N6O7/c1-4-11-30(43)41-31-22(3)49-36(48)28(19-24-20-37-26-15-9-8-14-25(24)26)40-33(45)29-16-10-17-42(29)35(47)21(2)38-32(44)27(39-34(31)46)18-23-12-6-5-7-13-23/h5-9,12-15,20-22,27-29,31,37H,4,10-11,16-19H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)(H,41,43)/t21-,22-,27-,28+,29+,31+/m1/s1 |
| InChI Key | CBWGERMBARYLSR-GJQBDUKRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H44N6O7 |
| Molecular Weight | 672.80 g/mol |
| Exact Mass | 672.32714776 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7464 | 74.64% |
| Caco-2 | - | 0.8791 | 87.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3875 | 38.75% |
| OATP2B1 inhibitior | - | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8135 | 81.35% |
| OATP1B3 inhibitior | + | 0.9181 | 91.81% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8610 | 86.10% |
| BSEP inhibitior | + | 0.9876 | 98.76% |
| P-glycoprotein inhibitior | + | 0.8165 | 81.65% |
| P-glycoprotein substrate | + | 0.8306 | 83.06% |
| CYP3A4 substrate | + | 0.7001 | 70.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | + | 0.5896 | 58.96% |
| CYP2C9 inhibition | - | 0.8488 | 84.88% |
| CYP2C19 inhibition | - | 0.7584 | 75.84% |
| CYP2D6 inhibition | - | 0.8624 | 86.24% |
| CYP1A2 inhibition | - | 0.8855 | 88.55% |
| CYP2C8 inhibition | + | 0.5825 | 58.25% |
| CYP inhibitory promiscuity | - | 0.5745 | 57.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.8150 | 81.50% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8048 | 80.48% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.9063 | 90.63% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.6499 | 64.99% |
| Estrogen receptor binding | + | 0.7676 | 76.76% |
| Androgen receptor binding | - | 0.5151 | 51.51% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.7247 | 72.47% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7938 | 79.38% |
| Honey bee toxicity | - | 0.8295 | 82.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9298 | 92.98% |
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 | 99.51% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.64% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.45% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.10% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.53% | 93.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.05% | 98.59% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.96% | 97.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.89% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.71% | 95.89% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.71% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.07% | 96.25% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 84.01% | 99.52% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.03% | 82.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.66% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.64% | 90.17% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.37% | 92.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586267 |
| LOTUS | LTS0157181 |
| wikiData | Q77502657 |