Chaiyaphumine C
| Internal ID | 90d1c430-1f2d-4726-b227-c0475d4e664b |
| 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]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H42N6O7/c1-4-29(42)40-30-21(3)48-35(47)27(18-23-19-36-25-14-9-8-13-24(23)25)39-32(44)28-15-10-16-41(28)34(46)20(2)37-31(43)26(38-33(30)45)17-22-11-6-5-7-12-22/h5-9,11-14,19-21,26-28,30,36H,4,10,15-18H2,1-3H3,(H,37,43)(H,38,45)(H,39,44)(H,40,42)/t20-,21-,26-,27+,28+,30+/m1/s1 |
| InChI Key | QSPXSYVWKDXNNL-DXMRSHBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H42N6O7 |
| Molecular Weight | 658.70 g/mol |
| Exact Mass | 658.31149770 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| CHEMBL3235697 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6824 | 68.24% |
| Caco-2 | - | 0.8745 | 87.45% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4578 | 45.78% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8610 | 86.10% |
| BSEP inhibitior | + | 0.9889 | 98.89% |
| P-glycoprotein inhibitior | + | 0.8377 | 83.77% |
| P-glycoprotein substrate | + | 0.8216 | 82.16% |
| CYP3A4 substrate | + | 0.7046 | 70.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8320 | 83.20% |
| CYP3A4 inhibition | + | 0.6166 | 61.66% |
| CYP2C9 inhibition | - | 0.8527 | 85.27% |
| CYP2C19 inhibition | - | 0.7754 | 77.54% |
| CYP2D6 inhibition | - | 0.8713 | 87.13% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | + | 0.5784 | 57.84% |
| CYP inhibitory promiscuity | - | 0.5700 | 57.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5807 | 58.07% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9430 | 94.30% |
| Skin irritation | - | 0.8208 | 82.08% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8529 | 85.29% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.9064 | 90.64% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6467 | 64.67% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.7544 | 75.44% |
| Androgen receptor binding | + | 0.5395 | 53.95% |
| Thyroid receptor binding | + | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8069 | 80.69% |
| Honey bee toxicity | - | 0.8210 | 82.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8720 | 87.20% |
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 | 99.33% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.24% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.75% | 96.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.39% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.36% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.20% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.92% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.67% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.37% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.59% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.41% | 96.25% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.25% | 95.71% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 81.89% | 99.52% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 80.27% | 87.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.01% | 82.38% |
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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| PubChem | 90670796 |
| LOTUS | LTS0049841 |
| wikiData | Q77561635 |