R.g.Keto-II
| Internal ID | ca10817a-b842-4fa5-aa52-32fc4946cdb2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+ |
| InChI Key | KSAQIRSWZGLSET-BOIKDPEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H60O3 |
| Molecular Weight | 612.90 g/mol |
| Exact Mass | 612.45424577 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 12.50 |
| Atomic LogP (AlogP) | 11.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 19 |
| R.g.Keto-II |
| SCHEMBL2831023 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.8013 | 80.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9289 | 92.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9964 | 99.64% |
| P-glycoprotein inhibitior | + | 0.8271 | 82.71% |
| P-glycoprotein substrate | - | 0.8163 | 81.63% |
| CYP3A4 substrate | + | 0.5588 | 55.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.8521 | 85.21% |
| CYP2C19 inhibition | - | 0.8378 | 83.78% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.8232 | 82.32% |
| CYP2C8 inhibition | - | 0.7402 | 74.02% |
| CYP inhibitory promiscuity | - | 0.7445 | 74.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5223 | 52.23% |
| Carcinogenicity (trinary) | Non-required | 0.5101 | 51.01% |
| Eye corrosion | - | 0.7271 | 72.71% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | + | 0.7683 | 76.83% |
| Skin corrosion | - | 0.9891 | 98.91% |
| Ames mutagenesis | - | 0.5370 | 53.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8609 | 86.09% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6274 | 62.74% |
| skin sensitisation | + | 0.8000 | 80.00% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6956 | 69.56% |
| Acute Oral Toxicity (c) | IV | 0.6034 | 60.34% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | - | 0.6147 | 61.47% |
| Thyroid receptor binding | + | 0.7236 | 72.36% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | - | 0.5148 | 51.48% |
| PPAR gamma | + | 0.7610 | 76.10% |
| Honey bee toxicity | - | 0.7509 | 75.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6580 | 65.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.05% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.67% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.17% | 86.33% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 81.26% | 95.00% |
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 | 87442067 |
| LOTUS | LTS0041612 |
| wikiData | Q105145329 |