Chrestoxanthone C
| Internal ID | 17ffd800-f7ea-42e0-9b48-e344ec800184 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | (19R,22S)-3,19,22,26-tetrahydroxy-15-methoxy-7-methyl-17-oxa-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18(23),25-octaene-5,24-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H23NO8/c1-9-7-11-8-10-3-4-12-17(15(10)20(30)16(11)26(33)27-9)21(31)19-22(32)18-13(28)5-6-14(29)24(18)35-25(19)23(12)34-2/h7-8,13-14,28-31H,3-6H2,1-2H3,(H,27,33)/t13-,14+/m0/s1 |
| InChI Key | ZDXPKADCJMJMCQ-UONOGXRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H23NO8 |
| Molecular Weight | 477.50 g/mol |
| Exact Mass | 477.14236669 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7721 | 77.21% |
| Caco-2 | - | 0.7666 | 76.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4877 | 48.77% |
| OATP2B1 inhibitior | - | 0.7097 | 70.97% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8143 | 81.43% |
| BSEP inhibitior | + | 0.7171 | 71.71% |
| P-glycoprotein inhibitior | - | 0.4917 | 49.17% |
| P-glycoprotein substrate | - | 0.5379 | 53.79% |
| CYP3A4 substrate | + | 0.6626 | 66.26% |
| CYP2C9 substrate | + | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.9278 | 92.78% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.5231 | 52.31% |
| CYP2C8 inhibition | + | 0.6672 | 66.72% |
| CYP inhibitory promiscuity | - | 0.8473 | 84.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9371 | 93.71% |
| Skin irritation | - | 0.8285 | 82.85% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | + | 0.5372 | 53.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6770 | 67.70% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8026 | 80.26% |
| Acute Oral Toxicity (c) | III | 0.6166 | 61.66% |
| Estrogen receptor binding | + | 0.8567 | 85.67% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.5240 | 52.40% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | + | 0.6628 | 66.28% |
| PPAR gamma | + | 0.6303 | 63.03% |
| Honey bee toxicity | - | 0.7907 | 79.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8816 | 88.16% |
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 | 98.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.91% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.87% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 94.00% | 92.68% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.00% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.57% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.98% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.69% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.38% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.25% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.83% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.72% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.62% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.51% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.46% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.60% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.16% | 95.89% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.89% | 92.98% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.28% | 86.33% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.09% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.29% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132526673 |
| LOTUS | LTS0264088 |
| wikiData | Q77279521 |