(2R,3'S)-4-hydroxy-3'-(hydroxymethyl)-3'-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]spiro[1-benzofuran-2,2'-oxirane]-3-one
| Internal ID | 24537c33-4d4a-4c68-8a9e-e902f63ec2dd |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R,3'S)-4-hydroxy-3'-(hydroxymethyl)-3'-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]spiro[1-benzofuran-2,2'-oxirane]-3-one |
| SMILES (Canonical) | CC1CC(=O)OC1C2(C3(O2)C(=O)C4=C(C=CC=C4O3)O)CO |
| SMILES (Isomeric) | C[C@@H]1CC(=O)O[C@H]1[C@]2([C@@]3(O2)C(=O)C4=C(C=CC=C4O3)O)CO |
| InChI | InChI=1S/C15H14O7/c1-7-5-10(18)20-13(7)14(6-16)15(22-14)12(19)11-8(17)3-2-4-9(11)21-15/h2-4,7,13,16-17H,5-6H2,1H3/t7-,13-,14+,15+/m1/s1 |
| InChI Key | GMXVFWXVGODVLD-ZRLZZLBHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14O7 |
| Molecular Weight | 306.27 g/mol |
| Exact Mass | 306.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.38 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3'S)-4-hydroxy-3'-(hydroxymethyl)-3'-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]spiro[1-benzofuran-2,2'-oxirane]-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/af89c2c0-85a8-11ee-af18-9d83c9d150ca.jpg "2D Structure of (2R,3'S)-4-hydroxy-3'-(hydroxymethyl)-3'-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]spiro[1-benzofuran-2,2'-oxirane]-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.5305 | 53.05% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8085 | 80.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8544 | 85.44% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.7430 | 74.30% |
| CYP3A4 substrate | + | 0.5901 | 59.01% |
| CYP2C9 substrate | + | 0.6215 | 62.15% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | - | 0.6903 | 69.03% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.8417 | 84.17% |
| CYP2D6 inhibition | - | 0.9565 | 95.65% |
| CYP1A2 inhibition | - | 0.8127 | 81.27% |
| CYP2C8 inhibition | - | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | - | 0.8765 | 87.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.5096 | 50.96% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9195 | 91.95% |
| Skin irritation | - | 0.7482 | 74.82% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | - | 0.5382 | 53.82% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7500 | 75.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.8571 | 85.71% |
| Acute Oral Toxicity (c) | III | 0.5579 | 55.79% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | + | 0.7089 | 70.89% |
| Thyroid receptor binding | - | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | - | 0.4749 | 47.49% |
| Aromatase binding | + | 0.6097 | 60.97% |
| PPAR gamma | - | 0.4870 | 48.70% |
| Honey bee toxicity | - | 0.9201 | 92.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.71% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.01% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.07% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.53% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.31% | 93.99% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.14% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.93% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.27% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.41% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.39% | 94.75% |
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 | 163104147 |
| LOTUS | LTS0259354 |
| wikiData | Q105012233 |