Limonene oxide, trans-(-)-
| Internal ID | 54b74ec6-7db5-4656-8efd-1cada40920c4 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1R,4S,6S)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane |
| SMILES (Canonical) | CC(=C)C1CCC2(C(C1)O2)C |
| SMILES (Isomeric) | CC(=C)[C@H]1CC[C@@]2([C@H](C1)O2)C |
| InChI | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 |
| InChI Key | CCEFMUBVSUDRLG-LPEHRKFASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H16O |
| Molecular Weight | 152.23 g/mol |
| Exact Mass | 152.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 12.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Limonene oxide, trans-(-)- |
| (1R,4S,6S)-1-Methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane |
| (S)-(-)-Limonene oxide |
| (-)-trans-Limonene oxide |
| (1R)-trans-Limonene oxide |
| (S)-(-)-1,2-Limonene oxide |
| FEMA No. 4656, trans-(-)- |
| trans-(-)-1,2-Epoxy-p-menth-8-ene |
| UNII-9HCX9R999Q |
| 9HCX9R999Q |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.7132 | 71.32% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5804 | 58.04% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9627 | 96.27% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | - | 0.9840 | 98.40% |
| P-glycoprotein substrate | - | 0.9223 | 92.23% |
| CYP3A4 substrate | + | 0.5411 | 54.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.8418 | 84.18% |
| CYP2C9 inhibition | - | 0.5512 | 55.12% |
| CYP2C19 inhibition | + | 0.5571 | 55.71% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | + | 0.7089 | 70.89% |
| CYP2C8 inhibition | - | 0.9091 | 90.91% |
| CYP inhibitory promiscuity | - | 0.8628 | 86.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5510 | 55.10% |
| Eye corrosion | - | 0.8901 | 89.01% |
| Eye irritation | + | 0.8975 | 89.75% |
| Skin irritation | + | 0.5887 | 58.87% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.9137 | 91.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5581 | 55.81% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6801 | 68.01% |
| skin sensitisation | + | 0.7716 | 77.16% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6991 | 69.91% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | III | 0.8102 | 81.02% |
| Estrogen receptor binding | - | 0.8900 | 89.00% |
| Androgen receptor binding | - | 0.7865 | 78.65% |
| Thyroid receptor binding | - | 0.8471 | 84.71% |
| Glucocorticoid receptor binding | - | 0.8013 | 80.13% |
| Aromatase binding | - | 0.8644 | 86.44% |
| PPAR gamma | - | 0.8290 | 82.90% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.28% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.60% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.77% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.36% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.12% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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