2-ethenyl-10-hydroxy-2,8,8-trimethyl-4,5,6,7-tetrahydro-3H-phenanthren-1-one
| Internal ID | f9bd85f8-e16c-447c-a25e-10ee65b99076 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 2-ethenyl-10-hydroxy-2,8,8-trimethyl-4,5,6,7-tetrahydro-3H-phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24O2/c1-5-19(4)10-8-13-12-7-6-9-18(2,3)14(12)11-15(20)16(13)17(19)21/h5,11,20H,1,6-10H2,2-4H3 |
| InChI Key | WENUQQQZXYZRPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O2 |
| Molecular Weight | 284.40 g/mol |
| Exact Mass | 284.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8743 | 87.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8651 | 86.51% |
| OATP1B3 inhibitior | + | 0.9192 | 91.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6846 | 68.46% |
| P-glycoprotein inhibitior | - | 0.8719 | 87.19% |
| P-glycoprotein substrate | - | 0.9379 | 93.79% |
| CYP3A4 substrate | + | 0.5284 | 52.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8126 | 81.26% |
| CYP3A4 inhibition | - | 0.8502 | 85.02% |
| CYP2C9 inhibition | - | 0.6754 | 67.54% |
| CYP2C19 inhibition | + | 0.6473 | 64.73% |
| CYP2D6 inhibition | - | 0.9272 | 92.72% |
| CYP1A2 inhibition | + | 0.8737 | 87.37% |
| CYP2C8 inhibition | - | 0.7477 | 74.77% |
| CYP inhibitory promiscuity | - | 0.7350 | 73.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.6058 | 60.58% |
| Skin irritation | - | 0.5542 | 55.42% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.7164 | 71.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4341 | 43.41% |
| Micronuclear | - | 0.9741 | 97.41% |
| Hepatotoxicity | + | 0.6218 | 62.18% |
| skin sensitisation | - | 0.6966 | 69.66% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7045 | 70.45% |
| Acute Oral Toxicity (c) | III | 0.7740 | 77.40% |
| Estrogen receptor binding | - | 0.5674 | 56.74% |
| Androgen receptor binding | + | 0.5862 | 58.62% |
| Thyroid receptor binding | + | 0.5614 | 56.14% |
| Glucocorticoid receptor binding | + | 0.5500 | 55.00% |
| Aromatase binding | - | 0.7411 | 74.11% |
| PPAR gamma | + | 0.7946 | 79.46% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.36% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.50% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.36% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.14% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.25% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.69% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.79% | 94.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.08% | 91.79% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 84.80% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.56% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.96% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.84% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.45% | 89.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.44% | 99.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.18% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162958913 |
| LOTUS | LTS0077814 |
| wikiData | Q104200148 |