alpha-Phellandrene epoxide
| Internal ID | f7982204-6113-4efd-991b-53ad76972194 |
| Taxonomy | Organoheterocyclic compounds > Epoxides |
| IUPAC Name | 1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]hept-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h4-5,7-9H,6H2,1-3H3 |
| InChI Key | YYOYQZIEGSUHQG-UHFFFAOYSA-N |
| Popularity | 2 references 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 | 2.30 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| YYOYQZIEGSUHQG-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.6080 | 60.80% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6098 | 60.98% |
| OATP2B1 inhibitior | - | 0.8656 | 86.56% |
| OATP1B1 inhibitior | + | 0.9543 | 95.43% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9416 | 94.16% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.8470 | 84.70% |
| CYP3A4 substrate | - | 0.5820 | 58.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7301 | 73.01% |
| CYP3A4 inhibition | - | 0.9360 | 93.60% |
| CYP2C9 inhibition | - | 0.7076 | 70.76% |
| CYP2C19 inhibition | - | 0.5744 | 57.44% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | - | 0.5635 | 56.35% |
| CYP2C8 inhibition | - | 0.9299 | 92.99% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6336 | 63.36% |
| Carcinogenicity (trinary) | Non-required | 0.5258 | 52.58% |
| Eye corrosion | - | 0.7633 | 76.33% |
| Eye irritation | + | 0.7558 | 75.58% |
| Skin irritation | + | 0.7098 | 70.98% |
| Skin corrosion | - | 0.9094 | 90.94% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5103 | 51.03% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7301 | 73.01% |
| skin sensitisation | + | 0.7791 | 77.91% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7571 | 75.71% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.7361 | 73.61% |
| Estrogen receptor binding | - | 0.9544 | 95.44% |
| Androgen receptor binding | - | 0.7969 | 79.69% |
| Thyroid receptor binding | - | 0.8138 | 81.38% |
| Glucocorticoid receptor binding | - | 0.7812 | 78.12% |
| Aromatase binding | - | 0.8705 | 87.05% |
| PPAR gamma | - | 0.9030 | 90.30% |
| Honey bee toxicity | - | 0.7147 | 71.47% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4248 | 42.48% |
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 | 91.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.13% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.60% | 97.79% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.37% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.15% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.01% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.45% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.34% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 527087 |
| LOTUS | LTS0224344 |
| wikiData | Q105368820 |