(3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one
| Internal ID | 71012e6f-09fb-4e8f-a068-1b6889d01824 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1 |
| InChI Key | JWZVDINGVWOBKH-OUAUKWLOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C12H22O4 |
| Molecular Weight | 230.30 g/mol |
| Exact Mass | 230.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one |
| VB-D |
| SCHEMBL29571629 |
| CHEBI:221696 |
![2D Structure of (3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/virginiae-butanolide-d.jpg "2D Structure of (3R,4R)-3-[(1S)-1-hydroxyheptyl]-4-(hydroxymethyl)oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9387 | 93.87% |
| Caco-2 | - | 0.6093 | 60.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.9421 | 94.21% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8327 | 83.27% |
| P-glycoprotein inhibitior | - | 0.9595 | 95.95% |
| P-glycoprotein substrate | - | 0.7161 | 71.61% |
| CYP3A4 substrate | - | 0.5475 | 54.75% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.7729 | 77.29% |
| CYP2C9 inhibition | - | 0.9092 | 90.92% |
| CYP2C19 inhibition | - | 0.8426 | 84.26% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8536 | 85.36% |
| CYP2C8 inhibition | - | 0.9619 | 96.19% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8120 | 81.20% |
| Skin irritation | - | 0.6184 | 61.84% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.7608 | 76.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6718 | 67.18% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5642 | 56.42% |
| skin sensitisation | - | 0.9518 | 95.18% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5986 | 59.86% |
| Acute Oral Toxicity (c) | III | 0.5361 | 53.61% |
| Estrogen receptor binding | - | 0.6273 | 62.73% |
| Androgen receptor binding | + | 0.5422 | 54.22% |
| Thyroid receptor binding | - | 0.7443 | 74.43% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7536 | 75.36% |
| PPAR gamma | - | 0.5474 | 54.74% |
| Honey bee toxicity | - | 0.9778 | 97.78% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5505 | 55.05% |
| Fish aquatic toxicity | + | 0.8206 | 82.06% |
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 | 97.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.08% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.96% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.48% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.87% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.28% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.49% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 87.68% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.97% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.33% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.16% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.48% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.49% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.02% | 93.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.30% | 92.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.20% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23241332 |
| LOTUS | LTS0269050 |
| wikiData | Q105136477 |