(3R,4R,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
| Internal ID | 95fb1b81-7291-4f0f-b0f4-8b8654b35b37 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (3R,4R,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O3/c1-4-7-5(2)8(10)6(3)9(11)12-7/h5-8,10H,4H2,1-3H3/t5-,6+,7+,8+/m0/s1 |
| InChI Key | AICXQWPLZWOOSC-LXGUWJNJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H16O3 |
| Molecular Weight | 172.22 g/mol |
| Exact Mass | 172.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7505 | 75.05% |
| OATP2B1 inhibitior | - | 0.8369 | 83.69% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9680 | 96.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.9441 | 94.41% |
| P-glycoprotein substrate | - | 0.9209 | 92.09% |
| CYP3A4 substrate | - | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8457 | 84.57% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.8483 | 84.83% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.9346 | 93.46% |
| CYP2C8 inhibition | - | 0.9893 | 98.93% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6913 | 69.13% |
| Eye corrosion | - | 0.8692 | 86.92% |
| Eye irritation | - | 0.5229 | 52.29% |
| Skin irritation | + | 0.6039 | 60.39% |
| Skin corrosion | - | 0.7871 | 78.71% |
| Ames mutagenesis | - | 0.7632 | 76.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7658 | 76.58% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | + | 0.5639 | 56.39% |
| skin sensitisation | - | 0.8025 | 80.25% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5569 | 55.69% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | - | 0.8412 | 84.12% |
| Androgen receptor binding | - | 0.8125 | 81.25% |
| Thyroid receptor binding | - | 0.7967 | 79.67% |
| Glucocorticoid receptor binding | - | 0.8722 | 87.22% |
| Aromatase binding | - | 0.8858 | 88.58% |
| PPAR gamma | - | 0.8199 | 81.99% |
| Honey bee toxicity | - | 0.9209 | 92.09% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5395 | 53.95% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.75% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.17% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.17% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.07% | 95.56% |
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 | 11344267 |
| LOTUS | LTS0227543 |
| wikiData | Q104912646 |