(R-(E,E))-6,10-Dimethyl-12-(3,3-dimethyloxiranyl)-5,9-dodecadien-2-one
| Internal ID | 5ccd5a11-56c1-4ff7-9adf-14c972bf107d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | (5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30O2/c1-14(10-7-11-16(3)19)8-6-9-15(2)12-13-17-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3/b14-10+,15-9+/t17-/m1/s1 |
| InChI Key | VZUCBUQOWZRZJJ-VRJBOTSMSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 29.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 5,9-Dodecadien-2-one, 6,10-dimethyl-12-(3,3-dimethyloxiranyl)-, (R-(E,E))- |
| 66067-35-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8358 | 83.58% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5501 | 55.01% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8462 | 84.62% |
| P-glycoprotein inhibitior | - | 0.8204 | 82.04% |
| P-glycoprotein substrate | - | 0.9248 | 92.48% |
| CYP3A4 substrate | - | 0.5135 | 51.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7989 | 79.89% |
| CYP3A4 inhibition | - | 0.8318 | 83.18% |
| CYP2C9 inhibition | - | 0.6351 | 63.51% |
| CYP2C19 inhibition | - | 0.5379 | 53.79% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | + | 0.6102 | 61.02% |
| CYP2C8 inhibition | - | 0.9015 | 90.15% |
| CYP inhibitory promiscuity | - | 0.7537 | 75.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7028 | 70.28% |
| Carcinogenicity (trinary) | Non-required | 0.5884 | 58.84% |
| Eye corrosion | - | 0.9059 | 90.59% |
| Eye irritation | - | 0.7100 | 71.00% |
| Skin irritation | + | 0.6116 | 61.16% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4190 | 41.90% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5319 | 53.19% |
| skin sensitisation | + | 0.8426 | 84.26% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6193 | 61.93% |
| Acute Oral Toxicity (c) | III | 0.7079 | 70.79% |
| Estrogen receptor binding | - | 0.7211 | 72.11% |
| Androgen receptor binding | - | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.5494 | 54.94% |
| Aromatase binding | - | 0.5786 | 57.86% |
| PPAR gamma | - | 0.5476 | 54.76% |
| Honey bee toxicity | - | 0.8286 | 82.86% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9385 | 93.85% |
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 | 94.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.68% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.45% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.10% | 91.19% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.82% | 92.51% |
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 | 6446781 |
| LOTUS | LTS0150331 |
| wikiData | Q76387769 |