(2R,3R,2',3'R)-4-ketonostoxanthin 3'-sulfate
| Internal ID | 37966d41-822e-46d2-8ff5-4826125fe209 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | [(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1=C(C(C(C(C1)OS(=O)(=O)O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(C(C2(C)C)O)O)C)C)C |
| SMILES (Isomeric) | CC1=C(C([C@H]([C@@H](C1)OS(=O)(=O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)[C@H]([C@@H](C2(C)C)O)O)C)/C)/C |
| InChI | InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/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 | FBGYKZFPASGIAM-LKWSRBIKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O8S |
| Molecular Weight | 694.90 g/mol |
| Exact Mass | 694.35393985 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.50 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8966 | 89.66% |
| Caco-2 | - | 0.8462 | 84.62% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6388 | 63.88% |
| OATP2B1 inhibitior | + | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9932 | 99.32% |
| P-glycoprotein inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein substrate | - | 0.5925 | 59.25% |
| CYP3A4 substrate | + | 0.6831 | 68.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8669 | 86.69% |
| CYP3A4 inhibition | - | 0.8872 | 88.72% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7329 | 73.29% |
| CYP2C8 inhibition | - | 0.7577 | 75.77% |
| CYP inhibitory promiscuity | - | 0.7881 | 78.81% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.5763 | 57.63% |
| Eye corrosion | - | 0.9573 | 95.73% |
| Eye irritation | - | 0.9111 | 91.11% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.8516 | 85.16% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6634 | 66.34% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6565 | 65.65% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8369 | 83.69% |
| Acute Oral Toxicity (c) | III | 0.6121 | 61.21% |
| Estrogen receptor binding | + | 0.8014 | 80.14% |
| Androgen receptor binding | + | 0.6304 | 63.04% |
| Thyroid receptor binding | + | 0.7040 | 70.40% |
| Glucocorticoid receptor binding | + | 0.7914 | 79.14% |
| Aromatase binding | - | 0.5194 | 51.94% |
| PPAR gamma | + | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.7304 | 73.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.62% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.07% | 94.75% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 88.83% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.17% | 92.97% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.35% | 92.68% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.21% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 83.48% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.33% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.55% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.73% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.53% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 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 | 16061275 |
| LOTUS | LTS0203601 |
| wikiData | Q76507283 |