Multistatin
| Internal ID | 8c4ec14e-4d4d-407e-b60e-6b1436bb74fa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C(=O)C(C3C1(C(=O)C=C3)C)C)OC(=O)C2=C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@H](C(=O)[C@H]([C@H]3[C@]1(C(=O)C=C3)C)C)OC(=O)C2=C |
| InChI | InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1 |
| InChI Key | YPIMMVOHCVOXKT-SHJUBZLESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 64937-26-4 |
| [(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (E)-2-methylbut-2-enoate |
| AC1NQYIX |
| CHEBI:7024 |
| DTXSID50415125 |
| C09516 |
| Q27107415 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.6392 | 63.92% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5252 | 52.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9116 | 91.16% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5553 | 55.53% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | - | 0.7673 | 76.73% |
| CYP3A4 substrate | + | 0.6139 | 61.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9173 | 91.73% |
| CYP3A4 inhibition | - | 0.5955 | 59.55% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.8256 | 82.56% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.7331 | 73.31% |
| CYP inhibitory promiscuity | - | 0.7721 | 77.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.4526 | 45.26% |
| Eye corrosion | - | 0.9150 | 91.50% |
| Eye irritation | - | 0.8481 | 84.81% |
| Skin irritation | - | 0.6634 | 66.34% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4001 | 40.01% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.8211 | 82.11% |
| skin sensitisation | - | 0.5831 | 58.31% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7590 | 75.90% |
| Acute Oral Toxicity (c) | IV | 0.3796 | 37.96% |
| Estrogen receptor binding | + | 0.6538 | 65.38% |
| Androgen receptor binding | - | 0.4906 | 49.06% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | - | 0.6131 | 61.31% |
| Aromatase binding | - | 0.6367 | 63.67% |
| PPAR gamma | + | 0.5774 | 57.74% |
| Honey bee toxicity | - | 0.6352 | 63.52% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 | 97.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.29% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.35% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.98% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.40% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.77% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.41% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.49% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.09% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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