(3S)-5-hydroxy-3-[9-[(2S,5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one
| Internal ID | 93b5221b-8dcd-4af7-8546-1bb7f004b1ab |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-5-hydroxy-3-[9-[(2S,5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O6/c1-16-11-13-23(26,29-16)12-9-7-5-3-4-6-8-10-19-18-14-17(24)15-20(27-2)21(18)22(25)28-19/h14-16,19,24,26H,3-13H2,1-2H3/t16-,19+,23+/m1/s1 |
| InChI Key | FEOQJESGRFUTMF-ICPLQIHGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H34O6 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (3S)-5-hydroxy-3-[9-[(2S,5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s-5-hydroxy-3-9-2s5r-2-hydroxy-5-methyloxolan-2-ylnonyl-7-methoxy-3h-2-benzofuran-1-one.jpg "2D Structure of (3S)-5-hydroxy-3-[9-[(2S,5R)-2-hydroxy-5-methyloxolan-2-yl]nonyl]-7-methoxy-3H-2-benzofuran-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | - | 0.5495 | 54.95% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7975 | 79.75% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.8522 | 85.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7841 | 78.41% |
| P-glycoprotein inhibitior | - | 0.4589 | 45.89% |
| P-glycoprotein substrate | - | 0.5078 | 50.78% |
| CYP3A4 substrate | + | 0.6690 | 66.90% |
| CYP2C9 substrate | - | 0.5815 | 58.15% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.5445 | 54.45% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8229 | 82.29% |
| CYP2D6 inhibition | - | 0.8914 | 89.14% |
| CYP1A2 inhibition | - | 0.5487 | 54.87% |
| CYP2C8 inhibition | + | 0.6276 | 62.76% |
| CYP inhibitory promiscuity | - | 0.8541 | 85.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5949 | 59.49% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9406 | 94.06% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7527 | 75.27% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5143 | 51.43% |
| skin sensitisation | - | 0.8580 | 85.80% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | II | 0.3888 | 38.88% |
| Estrogen receptor binding | + | 0.6374 | 63.74% |
| Androgen receptor binding | + | 0.7121 | 71.21% |
| Thyroid receptor binding | + | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.6972 | 69.72% |
| Aromatase binding | + | 0.5235 | 52.35% |
| PPAR gamma | + | 0.7117 | 71.17% |
| Honey bee toxicity | - | 0.8609 | 86.09% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6079 | 60.79% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.75% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.23% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.11% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.24% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.80% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.68% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.26% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.46% | 92.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.21% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.83% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.34% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 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 | 162923594 |
| LOTUS | LTS0131522 |
| wikiData | Q104994093 |