Umbilicaxanthone
| Internal ID | 4ddc85b9-a0a7-4232-8df8-92e5c101fe1f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 2-prenylated xanthones |
| IUPAC Name | 1,5,7-trihydroxy-4-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| SMILES (Canonical) | CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3)O)O)OC)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=CC(=C3)O)O)OC)C |
| InChI | InChI=1S/C19H18O6/c1-9(2)4-5-10-6-14(24-3)19-15(16(10)22)17(23)12-7-11(20)8-13(21)18(12)25-19/h4,6-8,20-22H,5H2,1-3H3 |
| InChI Key | AEUJUHBXLYQCMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| Umbilicaxanthone A |
| 2,4,8-Trihydroxy-5-methoxy-7-(3-methyl-but-2-enyl)-xanthen-9-one |
| 1,5,7-trihydroxy-4-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one |
| 9H-xanthen-9-one, 1,5,7-trihydroxy-4-methoxy-2-(3-methyl-2-butenyl)- |
| InChI=1/C19H18O6/c1-9(2)4-5-10-6-14(24-3)19-15(16(10)22)17(23)12-7-11(20)8-13(21)18(12)25-19/h4,6-8,20-22H,5H2,1-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9814 | 98.14% |
| Caco-2 | - | 0.5178 | 51.78% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Nucleus | 0.4656 | 46.56% |
| OATP2B1 inhibitior | - | 0.5621 | 56.21% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9256 | 92.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6666 | 66.66% |
| P-glycoprotein inhibitior | - | 0.5585 | 55.85% |
| P-glycoprotein substrate | - | 0.6869 | 68.69% |
| CYP3A4 substrate | + | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.8145 | 81.45% |
| CYP3A4 inhibition | - | 0.7033 | 70.33% |
| CYP2C9 inhibition | + | 0.8037 | 80.37% |
| CYP2C19 inhibition | + | 0.9081 | 90.81% |
| CYP2D6 inhibition | + | 0.7062 | 70.62% |
| CYP1A2 inhibition | + | 0.8876 | 88.76% |
| CYP2C8 inhibition | + | 0.5421 | 54.21% |
| CYP inhibitory promiscuity | + | 0.8928 | 89.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7089 | 70.89% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.6991 | 69.91% |
| Skin irritation | - | 0.7476 | 74.76% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | + | 0.5636 | 56.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5444 | 54.44% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7854 | 78.54% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6137 | 61.37% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.9207 | 92.07% |
| Androgen receptor binding | + | 0.6863 | 68.63% |
| Thyroid receptor binding | + | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.8510 | 85.10% |
| Aromatase binding | + | 0.6352 | 63.52% |
| PPAR gamma | + | 0.9296 | 92.96% |
| Honey bee toxicity | - | 0.6999 | 69.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 99.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.19% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.01% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.62% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.14% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 88.56% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.72% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.62% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.58% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.26% | 92.62% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.20% | 90.20% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.68% | 98.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 637240 |
| LOTUS | LTS0232936 |
| wikiData | Q75064349 |