7-Ethenyl-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-ol
| Internal ID | 8a220bb9-8011-47cb-b12e-a2466dcd214f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | 7-ethenyl-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O/c1-5-19(4)10-8-13-14-7-6-9-18(2,3)16(14)11-17(20)15(13)12-19/h5,11,20H,1,6-10,12H2,2-4H3 |
| InChI Key | XEPZBLVFVODCNB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O |
| Molecular Weight | 270.40 g/mol |
| Exact Mass | 270.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 1 |
| 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 | + | 0.8894 | 88.94% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6282 | 62.82% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.8564 | 85.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6193 | 61.93% |
| P-glycoprotein inhibitior | - | 0.8684 | 86.84% |
| P-glycoprotein substrate | - | 0.9106 | 91.06% |
| CYP3A4 substrate | - | 0.5148 | 51.48% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4031 | 40.31% |
| CYP3A4 inhibition | - | 0.7646 | 76.46% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | + | 0.6015 | 60.15% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | + | 0.7560 | 75.60% |
| CYP2C8 inhibition | - | 0.6455 | 64.55% |
| CYP inhibitory promiscuity | - | 0.6861 | 68.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7211 | 72.11% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | + | 0.7366 | 73.66% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.8367 | 83.67% |
| Ames mutagenesis | - | 0.7764 | 77.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7541 | 75.41% |
| Micronuclear | - | 0.9941 | 99.41% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.4799 | 47.99% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.8315 | 83.15% |
| Estrogen receptor binding | - | 0.4914 | 49.14% |
| Androgen receptor binding | + | 0.6927 | 69.27% |
| Thyroid receptor binding | + | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.6169 | 61.69% |
| Aromatase binding | - | 0.7932 | 79.32% |
| PPAR gamma | + | 0.7324 | 73.24% |
| Honey bee toxicity | - | 0.9100 | 91.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.50% | 91.11% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 91.05% | 91.79% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.19% | 99.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.32% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.89% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.29% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.41% | 97.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162857081 |
| LOTUS | LTS0047874 |
| wikiData | Q104200904 |