Virginiamycin butanolide B
| Internal ID | 672c36dc-203e-44e6-a8e5-2893b1cf2eef |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3 |
| InChI Key | LOMGRMLVVBQVNJ-UHFFFAOYSA-N |
| Popularity | 4 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 | 2.00 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| 4-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)oxolan-2-one |
| Virginiamycin butanolide B |
| SCHEMBL16433233 |
| DTXSID90910982 |
| 2-(1'-Hydroxy-4'-methylhexyl)-3-(hydroxymethyl)butanolide |
| 2(3H)-Furanone, dihydro-4-(hydroxymethyl)-3-(1-hydroxy-4-methylhexyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9376 | 93.76% |
| Caco-2 | - | 0.5859 | 58.59% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6926 | 69.26% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9475 | 94.75% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.9695 | 96.95% |
| P-glycoprotein substrate | - | 0.8011 | 80.11% |
| CYP3A4 substrate | - | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.6223 | 62.23% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.8607 | 86.07% |
| CYP2C8 inhibition | - | 0.9787 | 97.87% |
| CYP inhibitory promiscuity | - | 0.9455 | 94.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7200 | 72.00% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6446 | 64.46% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5713 | 57.13% |
| skin sensitisation | - | 0.9444 | 94.44% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5617 | 56.17% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | - | 0.6375 | 63.75% |
| Androgen receptor binding | - | 0.5637 | 56.37% |
| Thyroid receptor binding | - | 0.6413 | 64.13% |
| Glucocorticoid receptor binding | - | 0.5732 | 57.32% |
| Aromatase binding | - | 0.7040 | 70.40% |
| PPAR gamma | - | 0.7133 | 71.33% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.8437 | 84.37% |
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 | 94.58% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.19% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.42% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.85% | 96.47% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.28% | 86.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.39% | 89.34% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130999 |
| LOTUS | LTS0246781 |
| wikiData | Q82881035 |