Spiromastol H
| Internal ID | 5e1735d8-db2c-4b6d-9e0d-c183bf4db9bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | (3R)-6-hydroxy-8-(4-hydroxy-2-methoxy-6-propylphenoxy)-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O6/c1-4-5-12-7-14(21)10-17(24-3)19(12)26-16-9-15(22)8-13-6-11(2)25-20(23)18(13)16/h7-11,21-22H,4-6H2,1-3H3/t11-/m1/s1 |
| InChI Key | ZAIGHFQKDSUUHZ-LLVKDONJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| (3R)-6-hydroxy-8-(4-hydroxy-2-methoxy-6-propylphenoxy)-3-methyl-3,4-dihydroisochromen-1-one |
| RefChem:184916 |
| CHEBI:222267 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8291 | 82.91% |
| Caco-2 | + | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6552 | 65.52% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.8848 | 88.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8275 | 82.75% |
| P-glycoprotein inhibitior | - | 0.5799 | 57.99% |
| P-glycoprotein substrate | - | 0.7290 | 72.90% |
| CYP3A4 substrate | + | 0.6053 | 60.53% |
| CYP2C9 substrate | - | 0.5744 | 57.44% |
| CYP2D6 substrate | - | 0.8156 | 81.56% |
| CYP3A4 inhibition | - | 0.9142 | 91.42% |
| CYP2C9 inhibition | - | 0.6542 | 65.42% |
| CYP2C19 inhibition | - | 0.7168 | 71.68% |
| CYP2D6 inhibition | - | 0.8303 | 83.03% |
| CYP1A2 inhibition | + | 0.6526 | 65.26% |
| CYP2C8 inhibition | + | 0.6148 | 61.48% |
| CYP inhibitory promiscuity | - | 0.6015 | 60.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.6213 | 62.13% |
| Skin irritation | - | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7331 | 73.31% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.9035 | 90.35% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5571 | 55.71% |
| Acute Oral Toxicity (c) | III | 0.4459 | 44.59% |
| Estrogen receptor binding | + | 0.7577 | 75.77% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5516 | 55.16% |
| Glucocorticoid receptor binding | + | 0.7600 | 76.00% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7381 | 73.81% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | + | 0.9170 | 91.70% |
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 | 98.13% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.35% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.58% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.38% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.38% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.83% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.70% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.11% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.76% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 89.00% |
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 | 139586439 |
| LOTUS | LTS0194553 |
| wikiData | Q77506534 |