5(S)-[1-1(S)-hydroxyphenylmethyl)]dihydro-2(3H)-furanone
| Internal ID | 00b4bd3c-8ed8-4536-bc21-4096065c86ed |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (5S)-5-[(S)-hydroxy(phenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12O3/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-5,9,11,13H,6-7H2/t9-,11-/m0/s1 |
| InChI Key | XSLNGWVCABGHBH-ONGXEEELSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.21 g/mol |
| Exact Mass | 192.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 5(S)-(1-1(S)-hydroxyphenylmethyl))dihydro-2(3H)-furanone |
| RefChem:100887 |
| (5S)-5-[(S)-hydroxy(phenyl)methyl]oxolan-2-one |
| CHEBI:216316 |
![2D Structure of 5(S)-[1-1(S)-hydroxyphenylmethyl)]dihydro-2(3H)-furanone](https://plantaedb.com/storage/docs/compounds/2023/11/s-dihydro-5-s-hydroxyphenylmethyl-23h-furanone.jpg "2D Structure of 5(S)-[1-1(S)-hydroxyphenylmethyl)]dihydro-2(3H)-furanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.6527 | 65.27% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8457 | 84.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9565 | 95.65% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.9734 | 97.34% |
| CYP3A4 substrate | - | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.7657 | 76.57% |
| CYP3A4 inhibition | - | 0.9714 | 97.14% |
| CYP2C9 inhibition | - | 0.9019 | 90.19% |
| CYP2C19 inhibition | - | 0.7839 | 78.39% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.8041 | 80.41% |
| CYP2C8 inhibition | - | 0.9753 | 97.53% |
| CYP inhibitory promiscuity | - | 0.9494 | 94.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5073 | 50.73% |
| Eye corrosion | + | 0.4534 | 45.34% |
| Eye irritation | + | 0.6785 | 67.85% |
| Skin irritation | + | 0.6480 | 64.80% |
| Skin corrosion | - | 0.5710 | 57.10% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7697 | 76.97% |
| Micronuclear | - | 0.7956 | 79.56% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7494 | 74.94% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.6728 | 67.28% |
| Estrogen receptor binding | - | 0.8484 | 84.84% |
| Androgen receptor binding | - | 0.7441 | 74.41% |
| Thyroid receptor binding | - | 0.9123 | 91.23% |
| Glucocorticoid receptor binding | - | 0.8057 | 80.57% |
| Aromatase binding | - | 0.8096 | 80.96% |
| PPAR gamma | - | 0.6032 | 60.32% |
| Honey bee toxicity | - | 0.9011 | 90.11% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6991 | 69.91% |
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 | 94.84% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.58% | 99.23% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.00% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.44% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92449354 |
| LOTUS | LTS0102821 |
| wikiData | Q77564112 |