(9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione
| Internal ID | 9e09a293-5053-4d12-a7d4-b34f5f3b2bb0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | (9S)-6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione |
| SMILES (Canonical) | CC(C)CC1C2=C(C=C(C(=C2O)C(=O)CC(C)C)O)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C2=C(C=C(C(=C2O)C(=O)CC(C)C)O)OC3=C1C(=O)C(C(=O)C3(C)C)(C)C |
| InChI | InChI=1S/C26H34O6/c1-12(2)9-14-18-17(11-16(28)20(21(18)29)15(27)10-13(3)4)32-23-19(14)22(30)25(5,6)24(31)26(23,7)8/h11-14,28-29H,9-10H2,1-8H3/t14-/m0/s1 |
| InChI Key | TYDBFNAOFZIICW-AWEZNQCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O6 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | - | 0.5688 | 56.88% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.7838 | 78.38% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5580 | 55.80% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6165 | 61.65% |
| CYP3A4 substrate | + | 0.5842 | 58.42% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.5067 | 50.67% |
| CYP2C9 inhibition | + | 0.8298 | 82.98% |
| CYP2C19 inhibition | + | 0.6332 | 63.32% |
| CYP2D6 inhibition | - | 0.7512 | 75.12% |
| CYP1A2 inhibition | + | 0.6267 | 62.67% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | + | 0.7781 | 77.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.7929 | 79.29% |
| Skin irritation | - | 0.6629 | 66.29% |
| Skin corrosion | - | 0.9035 | 90.35% |
| Ames mutagenesis | + | 0.6018 | 60.18% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6960 | 69.60% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.6664 | 66.64% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6874 | 68.74% |
| Acute Oral Toxicity (c) | I | 0.3769 | 37.69% |
| Estrogen receptor binding | + | 0.7595 | 75.95% |
| Androgen receptor binding | + | 0.7772 | 77.72% |
| Thyroid receptor binding | + | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | + | 0.7570 | 75.70% |
| Aromatase binding | + | 0.6841 | 68.41% |
| PPAR gamma | + | 0.7842 | 78.42% |
| Honey bee toxicity | - | 0.8963 | 89.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.70% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.24% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.09% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.34% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.43% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.99% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.46% | 90.17% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.22% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.43% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.25% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.58% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.56% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.59% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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To see more specific details click the taxa you are interested in.