(4'S,5'S,6'S)-4'-Hydroxy-5',6'-dihydro-beta,beta-carotene-4-one
| Internal ID | 82588f56-ec76-4977-bc4d-4633ff03d966 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,5S,6S)-5-hydroxy-2,2,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1C(CCC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C)(C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](CCC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C)(C)C)O |
| InChI | InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,33,35,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,35-,37-/m0/s1 |
| InChI Key | CBMMHDFSRYRFMK-VTLCXHAGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O2 |
| Molecular Weight | 568.90 g/mol |
| Exact Mass | 568.42803102 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 10.69 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7865 | 78.65% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7511 | 75.11% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.7243 | 72.43% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.8168 | 81.68% |
| P-glycoprotein substrate | - | 0.6230 | 62.30% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8828 | 88.28% |
| CYP3A4 inhibition | - | 0.8367 | 83.67% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.8247 | 82.47% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | - | 0.9154 | 91.54% |
| CYP2C8 inhibition | - | 0.6238 | 62.38% |
| CYP inhibitory promiscuity | - | 0.8466 | 84.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.5675 | 56.75% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | + | 0.6573 | 65.73% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8122 | 81.22% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5956 | 59.56% |
| skin sensitisation | + | 0.8281 | 82.81% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5907 | 59.07% |
| Acute Oral Toxicity (c) | III | 0.8260 | 82.60% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.6430 | 64.30% |
| Thyroid receptor binding | + | 0.7086 | 70.86% |
| Glucocorticoid receptor binding | + | 0.8048 | 80.48% |
| Aromatase binding | - | 0.5693 | 56.93% |
| PPAR gamma | + | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.7573 | 75.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9188 | 91.88% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.91% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 89.78% | 95.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.36% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.20% | 92.94% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 86.16% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.35% | 91.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.49% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.06% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.95% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.85% | 95.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.27% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.96% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11082356 |
| LOTUS | LTS0037889 |
| wikiData | Q104952520 |