Aurachin Re
| Internal ID | ab64342a-8452-4423-b917-ea195a636bee |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-hydroxy-3-[(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2-methylquinolin-4-one |
| SMILES (Canonical) | CC1=C(C(=O)C2=CC=CC=C2N1O)CC=C(C)CCC=C(C)CC(C=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C(=O)C2=CC=CC=C2N1O)C/C=C(\C)/CC/C=C(\C)/CC(C=C(C)C)O |
| InChI | InChI=1S/C25H33NO3/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26(29)24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27,29H,8-9,14,16H2,1-5H3/b18-13+,19-10+ |
| InChI Key | CHMBGHGLJJOOSO-VAKGXLRMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C25H33NO3 |
| Molecular Weight | 395.50 g/mol |
| Exact Mass | 395.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEMBL2046493 |
| 1-hydroxy-3-[(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2-methylquinolin-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.5399 | 53.99% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6954 | 69.54% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9422 | 94.22% |
| P-glycoprotein inhibitior | + | 0.7536 | 75.36% |
| P-glycoprotein substrate | - | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.6261 | 62.61% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | + | 0.6085 | 60.85% |
| CYP2C9 inhibition | - | 0.7333 | 73.33% |
| CYP2C19 inhibition | - | 0.6185 | 61.85% |
| CYP2D6 inhibition | - | 0.7846 | 78.46% |
| CYP1A2 inhibition | - | 0.5205 | 52.05% |
| CYP2C8 inhibition | - | 0.6288 | 62.88% |
| CYP inhibitory promiscuity | + | 0.6372 | 63.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5510 | 55.10% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | - | 0.7816 | 78.16% |
| Skin corrosion | - | 0.9281 | 92.81% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8269 | 82.69% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8053 | 80.53% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8053 | 80.53% |
| Nephrotoxicity | - | 0.7701 | 77.01% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | + | 0.5597 | 55.97% |
| Thyroid receptor binding | + | 0.6696 | 66.96% |
| Glucocorticoid receptor binding | + | 0.7467 | 74.67% |
| Aromatase binding | + | 0.7352 | 73.52% |
| PPAR gamma | + | 0.8361 | 83.61% |
| Honey bee toxicity | - | 0.8447 | 84.47% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.40% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.60% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.28% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.79% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.54% | 92.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.48% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.59% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.83% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.87% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.86% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.28% | 96.00% |
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 | 25188767 |
| LOTUS | LTS0131705 |
| wikiData | Q75059403 |