Halocynthiaxanthin acetate
| Internal ID | 3754f1a9-a5e2-400e-90ed-c27f6c43c86c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1 |
| InChI Key | ZXBKJGIDFYDFMF-KCMHMNNUSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C42H56O5 |
| Molecular Weight | 640.90 g/mol |
| Exact Mass | 640.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 9.18 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| Q63396623 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9794 | 97.94% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6816 | 68.16% |
| OATP2B1 inhibitior | + | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8197 | 81.97% |
| OATP1B3 inhibitior | + | 0.9118 | 91.18% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | + | 0.8016 | 80.16% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7033 | 70.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.6057 | 60.57% |
| CYP2C9 inhibition | - | 0.7391 | 73.91% |
| CYP2C19 inhibition | - | 0.6972 | 69.72% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.8655 | 86.55% |
| CYP2C8 inhibition | + | 0.6112 | 61.12% |
| CYP inhibitory promiscuity | - | 0.9193 | 91.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8256 | 82.56% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.6152 | 61.52% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8007 | 80.07% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6051 | 60.51% |
| skin sensitisation | - | 0.6358 | 63.58% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.4169 | 41.69% |
| Estrogen receptor binding | + | 0.8398 | 83.98% |
| Androgen receptor binding | + | 0.7562 | 75.62% |
| Thyroid receptor binding | + | 0.7007 | 70.07% |
| Glucocorticoid receptor binding | + | 0.7936 | 79.36% |
| Aromatase binding | + | 0.6069 | 60.69% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.6436 | 64.36% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 98.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.83% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.82% | 97.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.98% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.44% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.75% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.70% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.09% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.16% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134785909 |
| LOTUS | LTS0023879 |
| wikiData | Q63396623 |