4-Ketonostoxanthin
| Internal ID | dcb1e76a-d3cd-432d-b71b-54c57d92b06e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | (5R,6R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36+,37+,38+/m1/s1 |
| InChI Key | XJWXMPXLYUAWJI-XYWIRVJGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O5 |
| Molecular Weight | 614.90 g/mol |
| Exact Mass | 614.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| (5R,6R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| (5R,6R)-3-((1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-((4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl)-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one |
| RefChem:99541 |
| CHEBI:197276 |
| LMPR01070106 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.8320 | 83.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7805 | 78.05% |
| OATP2B1 inhibitior | + | 0.7150 | 71.50% |
| OATP1B1 inhibitior | + | 0.7721 | 77.21% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9955 | 99.55% |
| P-glycoprotein inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein substrate | - | 0.6707 | 67.07% |
| CYP3A4 substrate | + | 0.6560 | 65.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8474 | 84.74% |
| CYP2C9 inhibition | - | 0.8769 | 87.69% |
| CYP2C19 inhibition | - | 0.8332 | 83.32% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | - | 0.8843 | 88.43% |
| CYP2C8 inhibition | - | 0.8886 | 88.86% |
| CYP inhibitory promiscuity | - | 0.9056 | 90.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5426 | 54.26% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.6808 | 68.08% |
| Skin corrosion | - | 0.9375 | 93.75% |
| Ames mutagenesis | - | 0.6691 | 66.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7263 | 72.63% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | + | 0.6280 | 62.80% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.8763 | 87.63% |
| Acute Oral Toxicity (c) | III | 0.5787 | 57.87% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.5703 | 57.03% |
| Thyroid receptor binding | + | 0.7060 | 70.60% |
| Glucocorticoid receptor binding | + | 0.8172 | 81.72% |
| Aromatase binding | - | 0.5097 | 50.97% |
| PPAR gamma | + | 0.7562 | 75.62% |
| Honey bee toxicity | - | 0.8372 | 83.72% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 | 91.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.98% | 91.11% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.98% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.72% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.34% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.72% | 95.50% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.72% | 91.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.71% | 83.82% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.69% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16061242 |
| LOTUS | LTS0147688 |
| wikiData | Q76507260 |