Bellidisin C
| Internal ID | 593b256c-3a04-49b2-bdb1-07b4e904dff5 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | [(2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O6/c1-3-5-7-12-16-19(23)15(21)11-9-10-13-17(20(24)26-16)25-18(22)14-8-6-4-2/h4,6,8-9,11,14-17,19,21,23H,3,5,7,10,12-13H2,1-2H3/b6-4+,11-9+,14-8+/t15-,16+,17-,19-/m0/s1 |
| InChI Key | KLEXOSKWMXZDAR-MDTMBGCASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| [(2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| ((2R,3S,4S,5E,9S)-3,4-dihydroxy-10-oxo-2-pentyl-2,3,4,7,8,9-hexahydrooxecin-9-yl) (2E,4E)-hexa-2,4-dienoate |
| RefChem:116923 |
| CHEBI:227925 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8611 | 86.11% |
| Caco-2 | - | 0.6833 | 68.33% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8489 | 84.89% |
| OATP1B3 inhibitior | + | 0.9174 | 91.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7327 | 73.27% |
| P-glycoprotein inhibitior | + | 0.6035 | 60.35% |
| P-glycoprotein substrate | - | 0.5569 | 55.69% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | + | 0.5899 | 58.99% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.6208 | 62.08% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.6803 | 68.03% |
| CYP2C8 inhibition | - | 0.5942 | 59.42% |
| CYP inhibitory promiscuity | - | 0.9342 | 93.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6897 | 68.97% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.6562 | 65.62% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3924 | 39.24% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8353 | 83.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5422 | 54.22% |
| Acute Oral Toxicity (c) | III | 0.5090 | 50.90% |
| Estrogen receptor binding | + | 0.7257 | 72.57% |
| Androgen receptor binding | - | 0.5644 | 56.44% |
| Thyroid receptor binding | - | 0.6925 | 69.25% |
| Glucocorticoid receptor binding | - | 0.4634 | 46.34% |
| Aromatase binding | - | 0.7213 | 72.13% |
| PPAR gamma | - | 0.6956 | 69.56% |
| Honey bee toxicity | - | 0.9259 | 92.59% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6113 | 61.13% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.95% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.88% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.50% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.38% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.98% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.34% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.86% | 94.73% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.35% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.16% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.57% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.67% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682463 |
| LOTUS | LTS0052650 |
| wikiData | Q105142574 |