15-Chlorotajixanthone Hydrate
| Internal ID | ec1e37c0-3863-4250-99e7-f9b48f11b916 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones > 4-prenylated xanthones |
| IUPAC Name | (1R,2S)-8-[(2S)-2-chloro-3-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27ClO6/c1-11(2)14-10-31-23-12(3)8-16-19(20(23)21(14)28)22(29)18-15(27)7-6-13(24(18)32-16)9-17(26)25(4,5)30/h6-8,14,17,21,27-28,30H,1,9-10H2,2-5H3/t14-,17+,21-/m1/s1 |
| InChI Key | DQHHJZQNNVLSOI-DAESXHAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27ClO6 |
| Molecular Weight | 458.90 g/mol |
| Exact Mass | 458.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL458017 |
| CHEMBL1186315 |
| BDBM50266273 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.7044 | 70.44% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7583 | 75.83% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8380 | 83.80% |
| P-glycoprotein inhibitior | + | 0.6009 | 60.09% |
| P-glycoprotein substrate | + | 0.5113 | 51.13% |
| CYP3A4 substrate | + | 0.6141 | 61.41% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8221 | 82.21% |
| CYP3A4 inhibition | - | 0.8718 | 87.18% |
| CYP2C9 inhibition | + | 0.6637 | 66.37% |
| CYP2C19 inhibition | + | 0.7764 | 77.64% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | + | 0.6983 | 69.83% |
| CYP2C8 inhibition | + | 0.6089 | 60.89% |
| CYP inhibitory promiscuity | + | 0.6653 | 66.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8351 | 83.51% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8778 | 87.78% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9042 | 90.42% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4765 | 47.65% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7413 | 74.13% |
| Acute Oral Toxicity (c) | III | 0.6187 | 61.87% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.6111 | 61.11% |
| Glucocorticoid receptor binding | + | 0.8710 | 87.10% |
| Aromatase binding | + | 0.7916 | 79.16% |
| PPAR gamma | + | 0.8333 | 83.33% |
| Honey bee toxicity | - | 0.6928 | 69.28% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.24% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.27% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.19% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.66% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.06% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.73% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.61% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.59% | 93.65% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.39% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.12% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.37% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.78% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.20% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.87% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.67% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.56% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.18% | 96.61% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.51% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44581698 |
| LOTUS | LTS0124746 |
| wikiData | Q77565569 |