R.g.-Keto III
| Internal ID | 16810dcc-6388-4009-96bd-a2b46fb44186 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-5,28-dione |
| SMILES (Canonical) | CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC |
| SMILES (Isomeric) | C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C(=O)CCC(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C |
| InChI | InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ |
| InChI Key | YYCQFETXOGJFMD-IDPZBRFSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H60O4 |
| Molecular Weight | 628.90 g/mol |
| Exact Mass | 628.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 11.10 |
| Atomic LogP (AlogP) | 10.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 20 |
| (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-5,28-dione |
| RefChem:178467 |
| SCHEMBL2835848 |
| CHEBI:80415 |
| Q27149453 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | - | 0.8144 | 81.44% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6591 | 65.91% |
| OATP2B1 inhibitior | - | 0.5728 | 57.28% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9924 | 99.24% |
| P-glycoprotein inhibitior | + | 0.8285 | 82.85% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | + | 0.5055 | 50.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8617 | 86.17% |
| CYP3A4 inhibition | - | 0.8222 | 82.22% |
| CYP2C9 inhibition | - | 0.8484 | 84.84% |
| CYP2C19 inhibition | - | 0.8482 | 84.82% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8546 | 85.46% |
| CYP2C8 inhibition | - | 0.8349 | 83.49% |
| CYP inhibitory promiscuity | - | 0.8076 | 80.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5223 | 52.23% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | - | 0.8376 | 83.76% |
| Eye irritation | - | 0.9004 | 90.04% |
| Skin irritation | + | 0.5655 | 56.55% |
| Skin corrosion | - | 0.9898 | 98.98% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8550 | 85.50% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6274 | 62.74% |
| skin sensitisation | + | 0.6541 | 65.41% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.5101 | 51.01% |
| Estrogen receptor binding | + | 0.8462 | 84.62% |
| Androgen receptor binding | - | 0.4812 | 48.12% |
| Thyroid receptor binding | + | 0.7190 | 71.90% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | - | 0.5223 | 52.23% |
| PPAR gamma | + | 0.7500 | 75.00% |
| Honey bee toxicity | - | 0.7334 | 73.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7992 | 79.92% |
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 | 94.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.42% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.76% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.62% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
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 | 23724692 |
| LOTUS | LTS0222979 |
| wikiData | Q27149453 |