(6R)-6-[(Z)-pent-2-enyl]oxan-2-one
| Internal ID | 4299da7b-280f-4a6f-831a-abf85efdd1cb |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (6R)-6-[(Z)-pent-2-enyl]oxan-2-one |
| SMILES (Canonical) | CCC=CCC1CCCC(=O)O1 |
| SMILES (Isomeric) | CC/C=C\C[C@H]1CCCC(=O)O1 |
| InChI | InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3-/t9-/m0/s1 |
| InChI Key | XPPALVZZCMPTIV-TYRPZCRBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16O2 |
| Molecular Weight | 168.23 g/mol |
| Exact Mass | 168.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6R)-6-[(Z)-pent-2-enyl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6r-6-z-pent-2-enyloxan-2-one.jpg "2D Structure of (6R)-6-[(Z)-pent-2-enyl]oxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8596 | 85.96% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Plasma membrane | 0.6482 | 64.82% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | - | 0.9895 | 98.95% |
| P-glycoprotein substrate | - | 0.9514 | 95.14% |
| CYP3A4 substrate | - | 0.5999 | 59.99% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8641 | 86.41% |
| CYP3A4 inhibition | - | 0.9162 | 91.62% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.6979 | 69.79% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | - | 0.7517 | 75.17% |
| CYP2C8 inhibition | - | 0.9671 | 96.71% |
| CYP inhibitory promiscuity | - | 0.8350 | 83.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6073 | 60.73% |
| Eye corrosion | + | 0.6369 | 63.69% |
| Eye irritation | + | 0.9403 | 94.03% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9723 | 97.23% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5104 | 51.04% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6286 | 62.86% |
| skin sensitisation | + | 0.5715 | 57.15% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8738 | 87.38% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6820 | 68.20% |
| Acute Oral Toxicity (c) | III | 0.8184 | 81.84% |
| Estrogen receptor binding | - | 0.8852 | 88.52% |
| Androgen receptor binding | - | 0.9352 | 93.52% |
| Thyroid receptor binding | - | 0.8460 | 84.60% |
| Glucocorticoid receptor binding | - | 0.6945 | 69.45% |
| Aromatase binding | - | 0.8005 | 80.05% |
| PPAR gamma | - | 0.5588 | 55.88% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3662 | 36.62% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.52% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.46% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.00% | 90.08% |
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 | 67839509 |
| LOTUS | LTS0169442 |
| wikiData | Q105338908 |