Viguiepinone
| Internal ID | 1c791c0b-468b-406b-8e42-c79b41f81f4f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16H,1,7-8,10-13H2,2-5H3/t14-,16+,19-,20-/m0/s1 |
| InChI Key | GGLGUPAUBNQEAP-ZXUOCUECSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8332 | 83.32% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5582 | 55.82% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9415 | 94.15% |
| OATP1B3 inhibitior | + | 0.8613 | 86.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5495 | 54.95% |
| P-glycoprotein inhibitior | - | 0.6955 | 69.55% |
| P-glycoprotein substrate | - | 0.9200 | 92.00% |
| CYP3A4 substrate | + | 0.5697 | 56.97% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8389 | 83.89% |
| CYP2C9 inhibition | - | 0.8100 | 81.00% |
| CYP2C19 inhibition | - | 0.5451 | 54.51% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8068 | 80.68% |
| CYP2C8 inhibition | - | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | - | 0.8132 | 81.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5063 | 50.63% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.8609 | 86.09% |
| Skin irritation | + | 0.5907 | 59.07% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6905 | 69.05% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5265 | 52.65% |
| skin sensitisation | + | 0.7993 | 79.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4587 | 45.87% |
| Acute Oral Toxicity (c) | III | 0.7771 | 77.71% |
| Estrogen receptor binding | - | 0.5966 | 59.66% |
| Androgen receptor binding | - | 0.5495 | 54.95% |
| Thyroid receptor binding | - | 0.5052 | 50.52% |
| Glucocorticoid receptor binding | + | 0.5383 | 53.83% |
| Aromatase binding | + | 0.5927 | 59.27% |
| PPAR gamma | - | 0.5825 | 58.25% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 94.52% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.05% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.81% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.95% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.85% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.78% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.38% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101438013 |
| LOTUS | LTS0259979 |
| wikiData | Q77506349 |