Bellidisin A
| Internal ID | d3100873-83bb-4de6-9058-a6aae075ce1a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(2R,3R,4aR,5R,8S,8aS)-3,8a-dihydroxy-5-methoxy-4-oxo-2-propyl-3,4a,5,6,7,8-hexahydro-2H-chromen-8-yl] (2E,4E)-hexa-2,4-dienoate |
| SMILES (Canonical) | CCCC1C(C(=O)C2C(CCC(C2(O1)O)OC(=O)C=CC=CC)OC)O |
| SMILES (Isomeric) | CCC[C@@H]1[C@H](C(=O)[C@H]2[C@@H](CC[C@@H]([C@]2(O1)O)OC(=O)/C=C/C=C/C)OC)O |
| InChI | InChI=1S/C19H28O7/c1-4-6-7-9-15(20)25-14-11-10-12(24-3)16-18(22)17(21)13(8-5-2)26-19(14,16)23/h4,6-7,9,12-14,16-17,21,23H,5,8,10-11H2,1-3H3/b6-4+,9-7+/t12-,13-,14+,16-,17-,19-/m1/s1 |
| InChI Key | QQPNIEGOHYRUOM-CAMNCOELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O7 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8526 | 85.26% |
| Caco-2 | - | 0.6219 | 62.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5680 | 56.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.8330 | 83.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5890 | 58.90% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6074 | 60.74% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | - | 0.6364 | 63.64% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.8268 | 82.68% |
| CYP2C8 inhibition | + | 0.4488 | 44.88% |
| CYP inhibitory promiscuity | - | 0.8792 | 87.92% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9672 | 96.72% |
| Skin irritation | - | 0.6396 | 63.96% |
| Skin corrosion | - | 0.8944 | 89.44% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5279 | 52.79% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8895 | 88.95% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6522 | 65.22% |
| Acute Oral Toxicity (c) | III | 0.5466 | 54.66% |
| Estrogen receptor binding | + | 0.8499 | 84.99% |
| Androgen receptor binding | + | 0.5584 | 55.84% |
| Thyroid receptor binding | - | 0.5421 | 54.21% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | - | 0.5605 | 56.05% |
| PPAR gamma | - | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.8366 | 83.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9024 | 90.24% |
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 | 96.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.95% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.75% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.97% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.33% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.94% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.94% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.48% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.99% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.11% | 83.82% |
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 | 146682461 |
| LOTUS | LTS0055864 |
| wikiData | Q105225971 |