Cosmosporin A
| Internal ID | ea1159b6-d1a9-42b5-b293-bcae3cecfe3c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-15(9-11-18-19(23)13-17(3)14-20(18)24)7-6-8-16(2)10-12-21(25)22(4,5)26/h8-9,13-14,21,23-26H,6-7,10-12H2,1-5H3/b15-9+,16-8+/t21-/m1/s1 |
| InChI Key | UTVRMYTWZUFVGI-SDJVXUTESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| 2-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methylbenzene-1,3-diol |
| 2-((2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-methylbenzene-1,3-diol |
| RefChem:128198 |
| CHEBI:228014 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.5568 | 55.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7473 | 74.73% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6969 | 69.69% |
| P-glycoprotein inhibitior | - | 0.5347 | 53.47% |
| P-glycoprotein substrate | - | 0.8342 | 83.42% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.6908 | 69.08% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.5726 | 57.26% |
| CYP2C19 inhibition | + | 0.5230 | 52.30% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.5548 | 55.48% |
| CYP2C8 inhibition | - | 0.8190 | 81.90% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6877 | 68.77% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8796 | 87.96% |
| Skin irritation | - | 0.5976 | 59.76% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8293 | 82.93% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | + | 0.4878 | 48.78% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8304 | 83.04% |
| Acute Oral Toxicity (c) | III | 0.5641 | 56.41% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.5369 | 53.69% |
| Thyroid receptor binding | + | 0.8046 | 80.46% |
| Glucocorticoid receptor binding | + | 0.7391 | 73.91% |
| Aromatase binding | + | 0.7605 | 76.05% |
| PPAR gamma | + | 0.8589 | 85.89% |
| Honey bee toxicity | - | 0.8559 | 85.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.74% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.51% | 97.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.57% | 97.21% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.40% | 92.68% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.79% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.40% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.40% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.69% | 85.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.77% | 93.18% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.15% | 93.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.44% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.18% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.66% | 96.90% |
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 | 146682493 |
| LOTUS | LTS0211883 |
| wikiData | Q105279127 |