Bellidisin B
| Internal ID | 01a9fc2e-275b-47af-8faf-f64a3140f8a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5E,9S)-4-acetyloxy-3-hydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate |
| SMILES (Canonical) | CCCC1C(C(C=CCCC(C(=O)O1)OC(=O)C=CC=CC)OC(=O)C)O |
| SMILES (Isomeric) | CCC[C@@H]1[C@H]([C@H](/C=C/CC[C@@H](C(=O)O1)OC(=O)/C=C/C=C/C)OC(=O)C)O |
| InChI | InChI=1S/C20H28O7/c1-4-6-7-13-18(22)26-17-12-9-8-11-16(25-14(3)21)19(23)15(10-5-2)27-20(17)24/h4,6-8,11,13,15-17,19,23H,5,9-10,12H2,1-3H3/b6-4+,11-8+,13-7+/t15-,16+,17+,19-/m1/s1 |
| InChI Key | WLZRYJJQSQDHOT-QCBHEWSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9156 | 91.56% |
| Caco-2 | - | 0.5973 | 59.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7164 | 71.64% |
| P-glycoprotein inhibitior | + | 0.7359 | 73.59% |
| P-glycoprotein substrate | - | 0.5270 | 52.70% |
| CYP3A4 substrate | + | 0.6207 | 62.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.6930 | 69.30% |
| CYP2C9 inhibition | - | 0.8913 | 89.13% |
| CYP2C19 inhibition | - | 0.8088 | 80.88% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8181 | 81.81% |
| CYP2C8 inhibition | - | 0.6320 | 63.20% |
| CYP inhibitory promiscuity | - | 0.9308 | 93.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8686 | 86.86% |
| Carcinogenicity (trinary) | Non-required | 0.6080 | 60.80% |
| Eye corrosion | - | 0.9382 | 93.82% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.8640 | 86.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4681 | 46.81% |
| Acute Oral Toxicity (c) | III | 0.4986 | 49.86% |
| Estrogen receptor binding | + | 0.6883 | 68.83% |
| Androgen receptor binding | - | 0.6106 | 61.06% |
| Thyroid receptor binding | - | 0.5656 | 56.56% |
| Glucocorticoid receptor binding | + | 0.6515 | 65.15% |
| Aromatase binding | - | 0.7830 | 78.30% |
| PPAR gamma | - | 0.5783 | 57.83% |
| Honey bee toxicity | - | 0.8540 | 85.40% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8015 | 80.15% |
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 | 98.31% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.09% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.03% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.90% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.99% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.82% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.64% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.25% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.71% | 89.34% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.61% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.16% | 92.50% |
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 | 146682462 |
| LOTUS | LTS0193262 |
| wikiData | Q105308388 |