(6S,6'S)-epsilon,epsilon-Carotene-3,3'-dione
| Internal ID | 1741ffd6-1c77-4eff-8ae8-b1a154949cbb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (4S)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(=O)CC2(C)C)C)C)C)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]2C(CC(=O)C=C2C)(C)C)\C)\C)/C)/C)(C)C |
| InChI | InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m1/s1 |
| InChI Key | IMFOMPZKWQBDLQ-XYHHPYHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H52O2 |
| Molecular Weight | 564.80 g/mol |
| Exact Mass | 564.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 10.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| DTXSID901303193 |
| (6S,6a(2)S)-Imicro,Imicro-Carotene-3,3a(2)-dione |
| (6S,6'S)-4,4'-Didehydro-6,6'-dihydro-beta,beta-carotene-3,3'-dione |
| 97169-05-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.7858 | 78.58% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9965 | 99.65% |
| P-glycoprotein inhibitior | + | 0.7931 | 79.31% |
| P-glycoprotein substrate | - | 0.8131 | 81.31% |
| CYP3A4 substrate | + | 0.5878 | 58.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.7624 | 76.24% |
| CYP2C9 inhibition | - | 0.7046 | 70.46% |
| CYP2C19 inhibition | + | 0.5429 | 54.29% |
| CYP2D6 inhibition | - | 0.8905 | 89.05% |
| CYP1A2 inhibition | - | 0.8698 | 86.98% |
| CYP2C8 inhibition | - | 0.8884 | 88.84% |
| CYP inhibitory promiscuity | - | 0.5827 | 58.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6956 | 69.56% |
| Carcinogenicity (trinary) | Non-required | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9425 | 94.25% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.7055 | 70.55% |
| Skin corrosion | - | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.7091 | 70.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9280 | 92.80% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5480 | 54.80% |
| skin sensitisation | + | 0.9383 | 93.83% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6683 | 66.83% |
| Acute Oral Toxicity (c) | III | 0.5862 | 58.62% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.6194 | 61.94% |
| Thyroid receptor binding | + | 0.6898 | 68.98% |
| Glucocorticoid receptor binding | + | 0.7226 | 72.26% |
| Aromatase binding | - | 0.5490 | 54.90% |
| PPAR gamma | + | 0.7698 | 76.98% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9465 | 94.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.88% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.27% | 96.43% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.10% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.08% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.93% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.14% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.51% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14409078 |
| LOTUS | LTS0037325 |
| wikiData | Q105115640 |