trans-Dihydro-8-hydroxyblennolide H
| Internal ID | 451615fc-da71-499c-9da5-20bf27a17522 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl (1S,3R,4S,4aS,9aR)-1,4,8-trihydroxy-3-methyl-9-oxo-2,3,4,9a-tetrahydro-1H-xanthene-4a-carboxylate |
| SMILES (Canonical) | CC1CC(C2C(=O)C3=C(C=CC=C3OC2(C1O)C(=O)OC)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@H]2C(=O)C3=C(C=CC=C3O[C@@]2([C@H]1O)C(=O)OC)O)O |
| InChI | InChI=1S/C16H18O7/c1-7-6-9(18)12-13(19)11-8(17)4-3-5-10(11)23-16(12,14(7)20)15(21)22-2/h3-5,7,9,12,14,17-18,20H,6H2,1-2H3/t7-,9+,12+,14+,16+/m1/s1 |
| InChI Key | OFCZYAPTCLNKHM-VSUGAKNESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.26 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| trans-Dihydro-8-hydroxyblennolide H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9577 | 95.77% |
| Caco-2 | - | 0.6178 | 61.78% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7585 | 75.85% |
| P-glycoprotein inhibitior | - | 0.9094 | 90.94% |
| P-glycoprotein substrate | - | 0.6568 | 65.68% |
| CYP3A4 substrate | + | 0.6150 | 61.50% |
| CYP2C9 substrate | + | 0.6098 | 60.98% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.8617 | 86.17% |
| CYP2C9 inhibition | - | 0.9491 | 94.91% |
| CYP2C19 inhibition | - | 0.9462 | 94.62% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.6288 | 62.88% |
| CYP2C8 inhibition | - | 0.7795 | 77.95% |
| CYP inhibitory promiscuity | - | 0.9679 | 96.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | - | 0.7181 | 71.81% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7870 | 78.70% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5892 | 58.92% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.6839 | 68.39% |
| Androgen receptor binding | + | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.5268 | 52.68% |
| Glucocorticoid receptor binding | + | 0.6851 | 68.51% |
| Aromatase binding | - | 0.7295 | 72.95% |
| PPAR gamma | - | 0.4841 | 48.41% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8469 | 84.69% |
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 | 99.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.03% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.57% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.86% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.37% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.39% | 94.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 82.09% | 98.44% |
| CHEMBL5028 | O14672 | ADAM10 | 81.35% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
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 | 134151247 |
| LOTUS | LTS0260522 |
| wikiData | Q105190836 |