6',12'-epoxymyrotoxin A
| Internal ID | a630a364-a1fd-4461-ae81-634f1ebd288c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | (1R,7R,12R,14R,15S,16S,17R,20Z,24S,28S)-10,16-dimethylspiro[2,5,13,18,25,29-hexaoxaheptacyclo[22.3.2.114,17.01,3.07,12.07,16.024,28]triaconta-10,20-diene-15,2'-oxirane]-4,19-dione |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC6(C5O6)CCC=CC(=O)OC7C3(C8(CO8)C(C7)O2)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)C4[C@@]5(O4)CCO[C@@]6([C@H]5O6)CC/C=C\C(=O)O[C@H]7[C@]3([C@]8(CO8)[C@@H](C7)O2)C |
| InChI | InChI=1S/C27H32O9/c1-15-6-8-24-13-30-21(29)20-25(35-20)9-10-31-27(22(25)36-27)7-4-3-5-19(28)34-16-12-18(33-17(24)11-15)26(14-32-26)23(16,24)2/h3,5,11,16-18,20,22H,4,6-10,12-14H2,1-2H3/b5-3-/t16-,17-,18-,20?,22+,23-,24-,25+,26+,27+/m1/s1 |
| InChI Key | CCAQACMMYKFZRW-LAXHBDILSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O9 |
| Molecular Weight | 500.50 g/mol |
| Exact Mass | 500.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9704 | 97.04% |
| Caco-2 | - | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.9777 | 97.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9611 | 96.11% |
| P-glycoprotein inhibitior | + | 0.7447 | 74.47% |
| P-glycoprotein substrate | + | 0.7525 | 75.25% |
| CYP3A4 substrate | + | 0.6973 | 69.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.9288 | 92.88% |
| CYP2C9 inhibition | - | 0.9073 | 90.73% |
| CYP2C19 inhibition | - | 0.9162 | 91.62% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.7586 | 75.86% |
| CYP2C8 inhibition | + | 0.6024 | 60.24% |
| CYP inhibitory promiscuity | - | 0.9411 | 94.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.6617 | 66.17% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6453 | 64.53% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5178 | 51.78% |
| skin sensitisation | - | 0.7983 | 79.83% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8848 | 88.48% |
| Acute Oral Toxicity (c) | IV | 0.4049 | 40.49% |
| Estrogen receptor binding | + | 0.8140 | 81.40% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.7256 | 72.56% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.6771 | 67.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9712 | 97.12% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.31% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.15% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.39% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.39% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.76% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.26% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.30% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.68% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.17% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.07% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.94% | 94.66% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.96% | 81.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.91% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.78% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.31% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682874 |
| LOTUS | LTS0056899 |
| wikiData | Q104953030 |