5-epi-Ilimaquinone
| Internal ID | e10a9dbc-99db-42a3-967a-7d3250f55c5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | CC1CCC2(C(C1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]([C@]1(C)CC3=C(C(=O)C=C(C3=O)OC)O)CCCC2=C)C |
| InChI | InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14,18,24H,1,6-10,12H2,2-5H3/t14-,18+,21-,22+/m0/s1 |
| InChI Key | JJWITJNSXCXULM-UPOGBMBOSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:70134 |
| 5-Epiilimaquinone |
| CHEMBL521729 |
| Q27138474 |
| 3-[[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.7645 | 76.45% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7646 | 76.46% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.8535 | 85.35% |
| OATP1B3 inhibitior | + | 0.8528 | 85.28% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7271 | 72.71% |
| BSEP inhibitior | + | 0.6602 | 66.02% |
| P-glycoprotein inhibitior | - | 0.6108 | 61.08% |
| P-glycoprotein substrate | - | 0.8133 | 81.33% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.6978 | 69.78% |
| CYP2C9 inhibition | - | 0.8035 | 80.35% |
| CYP2C19 inhibition | - | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7818 | 78.18% |
| CYP2C8 inhibition | - | 0.5710 | 57.10% |
| CYP inhibitory promiscuity | - | 0.9152 | 91.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9363 | 93.63% |
| Carcinogenicity (trinary) | Non-required | 0.6602 | 66.02% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.7774 | 77.74% |
| Skin irritation | - | 0.5751 | 57.51% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7161 | 71.61% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5355 | 53.55% |
| skin sensitisation | - | 0.7428 | 74.28% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5178 | 51.78% |
| Acute Oral Toxicity (c) | III | 0.5694 | 56.94% |
| Estrogen receptor binding | + | 0.6675 | 66.75% |
| Androgen receptor binding | + | 0.6511 | 65.11% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.8033 | 80.33% |
| Aromatase binding | + | 0.7345 | 73.45% |
| PPAR gamma | + | 0.7188 | 71.88% |
| Honey bee toxicity | - | 0.8259 | 82.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.04% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.19% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.16% | 97.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.98% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.45% | 90.71% |
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 | 21727418 |
| LOTUS | LTS0200619 |
| wikiData | Q27138474 |