Ergoxanthin
| Internal ID | c6fa81ab-b941-4f7b-8681-1697b844820f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 5-hydroxy-2-(3-methyl-5-oxooxolan-2-yl)-4-oxo-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3(8),4,6-trien-6-yl)-3H-chromene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H28O14/c1-11-8-18-30(40)25(37)21-17(45-31(30,24(11)36)28(39)42-18)7-5-14(23(21)35)13-4-6-16-20(22(13)34)15(32)10-29(44-16,27(38)41-3)26-12(2)9-19(33)43-26/h4-7,11-12,18,24,26,34-36,40H,8-10H2,1-3H3 |
| InChI Key | SWIZJORSFXSOLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H28O14 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8648 | 86.48% |
| Caco-2 | - | 0.8414 | 84.14% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6422 | 64.22% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.8163 | 81.63% |
| OATP1B3 inhibitior | + | 0.8105 | 81.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | + | 0.7587 | 75.87% |
| P-glycoprotein substrate | + | 0.6387 | 63.87% |
| CYP3A4 substrate | + | 0.7158 | 71.58% |
| CYP2C9 substrate | + | 0.6061 | 60.61% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.6456 | 64.56% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.8199 | 81.99% |
| CYP2C8 inhibition | + | 0.6609 | 66.09% |
| CYP inhibitory promiscuity | - | 0.7899 | 78.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4536 | 45.36% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9139 | 91.39% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4132 | 41.32% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8846 | 88.46% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5132 | 51.32% |
| Acute Oral Toxicity (c) | I | 0.4822 | 48.22% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.7842 | 78.42% |
| Thyroid receptor binding | + | 0.5546 | 55.46% |
| Glucocorticoid receptor binding | + | 0.7876 | 78.76% |
| Aromatase binding | + | 0.7172 | 71.72% |
| PPAR gamma | + | 0.6468 | 64.68% |
| Honey bee toxicity | - | 0.7683 | 76.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9783 | 97.83% |
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 | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.74% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.12% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.06% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.48% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.72% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.33% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.23% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.26% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.32% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.44% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.70% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101324893 |
| LOTUS | LTS0219858 |
| wikiData | Q77281529 |