delta-Decalactone, (+)-
| Internal ID | 48a98776-481e-46fa-9247-7b583b183a85 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (6R)-6-pentyloxan-2-one |
| SMILES (Canonical) | CCCCCC1CCCC(=O)O1 |
| SMILES (Isomeric) | CCCCC[C@@H]1CCCC(=O)O1 |
| InChI | InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1 |
| InChI Key | GHBSPIPJMLAMEP-SECBINFHSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| delta-Decalactone, (+)- |
| (5R)-(+)-Decanolide |
| D-delta-Decalactone |
| (R)-6-Pentyltetrahydropyran-2-one |
| 2825-91-4 |
| (6R)-6-pentyloxan-2-one |
| R-(+)-delta-Decalactone |
| delta-Decalactone R-form [MI] |
| UNII-37370L6J1V |
| (+)-delta-decalactone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7868 | 78.68% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.8944 | 89.44% |
| CYP3A4 substrate | - | 0.5816 | 58.16% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.6915 | 69.15% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.6328 | 63.28% |
| CYP2C8 inhibition | - | 0.9395 | 93.95% |
| CYP inhibitory promiscuity | - | 0.9348 | 93.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | + | 0.6386 | 63.86% |
| Eye irritation | + | 0.9788 | 97.88% |
| Skin irritation | + | 0.6838 | 68.38% |
| Skin corrosion | - | 0.8554 | 85.54% |
| Ames mutagenesis | - | 0.8678 | 86.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6892 | 68.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5606 | 56.06% |
| skin sensitisation | - | 0.5968 | 59.68% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.8365 | 83.65% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5083 | 50.83% |
| Acute Oral Toxicity (c) | III | 0.8691 | 86.91% |
| Estrogen receptor binding | - | 0.8974 | 89.74% |
| Androgen receptor binding | - | 0.8941 | 89.41% |
| Thyroid receptor binding | - | 0.8716 | 87.16% |
| Glucocorticoid receptor binding | - | 0.8189 | 81.89% |
| Aromatase binding | - | 0.8840 | 88.40% |
| PPAR gamma | - | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.9885 | 98.85% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5982 | 59.82% |
| Fish aquatic toxicity | + | 0.7910 | 79.10% |
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 | 96.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.25% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.02% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.48% | 89.63% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.18% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.05% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.29% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.23% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.37% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.13% | 91.81% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.60% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.07% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.04% | 95.50% |
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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| PubChem | 1714996 |
| LOTUS | LTS0267295 |
| wikiData | Q27256617 |