Oxalicine A
| Internal ID | 4befa0c3-3df8-4464-9675-7aa87a902b93 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H33NO6/c1-17(2)20-9-11-28(4)23(29(20)12-10-24(32)35-16-29)8-7-18(3)30(28)26(33)25-22(37-30)14-21(36-27(25)34)19-6-5-13-31-15-19/h5-7,13-15,20,23,26,33H,1,8-12,16H2,2-4H3/t20-,23-,26-,28+,29+,30+/m0/s1 |
| InChI Key | HYMLFCZXNWRIQS-RZUCXZKQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H33NO6 |
| Molecular Weight | 503.60 g/mol |
| Exact Mass | 503.23078777 g/mol |
| Topological Polar Surface Area (TPSA) | 95.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEMBL475274 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.7455 | 74.55% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8279 | 82.79% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9023 | 90.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9921 | 99.21% |
| P-glycoprotein inhibitior | + | 0.8131 | 81.31% |
| P-glycoprotein substrate | + | 0.6032 | 60.32% |
| CYP3A4 substrate | + | 0.6937 | 69.37% |
| CYP2C9 substrate | - | 0.7985 | 79.85% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.6294 | 62.94% |
| CYP2C9 inhibition | - | 0.7531 | 75.31% |
| CYP2C19 inhibition | - | 0.7439 | 74.39% |
| CYP2D6 inhibition | - | 0.9053 | 90.53% |
| CYP1A2 inhibition | + | 0.5451 | 54.51% |
| CYP2C8 inhibition | + | 0.8463 | 84.63% |
| CYP inhibitory promiscuity | - | 0.6771 | 67.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5288 | 52.88% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7828 | 78.28% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5917 | 59.17% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.4647 | 46.47% |
| Estrogen receptor binding | + | 0.8340 | 83.40% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.8288 | 82.88% |
| Aromatase binding | + | 0.7290 | 72.90% |
| PPAR gamma | + | 0.7179 | 71.79% |
| Honey bee toxicity | - | 0.7299 | 72.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.52% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.87% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.22% | 88.84% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.40% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.88% | 97.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.74% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.63% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.07% | 80.96% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.40% | 81.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.21% | 96.25% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.69% | 91.38% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.13% | 96.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.53% | 95.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.46% | 96.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.42% | 96.39% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.03% | 97.09% |
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 | 21593945 |
| LOTUS | LTS0266545 |
| wikiData | Q77573833 |