(3R)-6,8-dihydroxy-7-methylspiro[1H-isochromene-3,2'-oxolane]-4-one
| Internal ID | 9e9ea6c3-b2d9-4dbd-928d-f9bd6478b024 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-6,8-dihydroxy-7-methylspiro[1H-isochromene-3,2'-oxolane]-4-one |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)COC3(C2=O)CCCO3)O |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)CO[C@@]3(C2=O)CCCO3)O |
| InChI | InChI=1S/C13H14O5/c1-7-10(14)5-8-9(11(7)15)6-18-13(12(8)16)3-2-4-17-13/h5,14-15H,2-4,6H2,1H3/t13-/m1/s1 |
| InChI Key | MSIKUCWYBHJVCH-CYBMUJFWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3R)-6,8-dihydroxy-7-methylspiro[1H-isochromene-3,2'-oxolane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r-68-dihydroxy-7-methylspiro1h-isochromene-32-oxolane-4-one.jpg "2D Structure of (3R)-6,8-dihydroxy-7-methylspiro[1H-isochromene-3,2'-oxolane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8695 | 86.95% |
| Caco-2 | + | 0.6352 | 63.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8647 | 86.47% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8633 | 86.33% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.8833 | 88.33% |
| CYP3A4 substrate | + | 0.5404 | 54.04% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8012 | 80.12% |
| CYP3A4 inhibition | - | 0.8080 | 80.80% |
| CYP2C9 inhibition | - | 0.8413 | 84.13% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.6085 | 60.85% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.8643 | 86.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5465 | 54.65% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.6814 | 68.14% |
| Skin irritation | - | 0.8095 | 80.95% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7116 | 71.16% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7428 | 74.28% |
| skin sensitisation | - | 0.8413 | 84.13% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5834 | 58.34% |
| Acute Oral Toxicity (c) | III | 0.6056 | 60.56% |
| Estrogen receptor binding | + | 0.7408 | 74.08% |
| Androgen receptor binding | + | 0.5529 | 55.29% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.7000 | 70.00% |
| Aromatase binding | - | 0.6662 | 66.62% |
| PPAR gamma | + | 0.6442 | 64.42% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8868 | 88.68% |
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 | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.32% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.72% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.96% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.14% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.88% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.14% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.24% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.95% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.86% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.76% | 95.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
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 | 162919382 |
| LOTUS | LTS0195648 |
| wikiData | Q105171186 |