Bruceanic Acid E
| Internal ID | e852628b-13cb-43b9-a42b-96c0918ce841 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-[(1R,2S,3R,6R,8R,9R,10R,11R,12S,13S)-8-acetyl-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-3-(3-methylbut-2-enoyloxy)-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| SMILES (Canonical) | CC(=CC(=O)OC1C2C34COC2(C(C(C3C(C(CC4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4OC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)C |
| InChI | InChI=1S/C25H32O12/c1-10(2)6-15(29)37-17-19-24-9-35-25(19,22(33)34-5)20(31)16(30)18(24)23(4,8-14(27)28)12(11(3)26)7-13(24)36-21(17)32/h6,12-13,16-20,30-31H,7-9H2,1-5H3,(H,27,28)/t12-,13+,16+,17+,18+,19+,20-,23-,24+,25-/m0/s1 |
| InChI Key | USQBKJMZGOZWID-AYJGHYFRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O12 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.18937645 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEMBL2037032 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9337 | 93.37% |
| Caco-2 | - | 0.7508 | 75.08% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7836 | 78.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9531 | 95.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9481 | 94.81% |
| P-glycoprotein inhibitior | + | 0.6731 | 67.31% |
| P-glycoprotein substrate | + | 0.8343 | 83.43% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | - | 0.7315 | 73.15% |
| CYP2C9 inhibition | - | 0.8366 | 83.66% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.8650 | 86.50% |
| CYP2C8 inhibition | + | 0.4791 | 47.91% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5124 | 51.24% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9095 | 90.95% |
| Skin irritation | - | 0.5717 | 57.17% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6293 | 62.93% |
| Acute Oral Toxicity (c) | I | 0.6339 | 63.39% |
| Estrogen receptor binding | + | 0.7318 | 73.18% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | - | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | + | 0.7475 | 74.75% |
| Aromatase binding | + | 0.6600 | 66.00% |
| PPAR gamma | + | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.6204 | 62.04% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 98.76% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.73% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.12% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.18% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.96% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.11% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.58% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.51% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.97% | 97.28% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.51% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.91% | 97.06% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.48% | 97.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.57% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.31% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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