7-ethenyl-4,4b-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one
| Internal ID | 0122a8cf-58b0-4126-a6f9-62310362ea49 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 7-ethenyl-4,4b-dihydroxy-4a-(hydroxymethyl)-1,1,7-trimethyl-3,4,5,6,10,10a-hexahydro-2H-phenanthren-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-5-18(4)8-9-20(24)13(11-18)14(22)10-15-17(2,3)7-6-16(23)19(15,20)12-21/h5,11,15-16,21,23-24H,1,6-10,12H2,2-4H3 |
| InChI Key | MYLWJAXIZRHGOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6475 | 64.75% |
| Blood Brain Barrier | + | 0.6356 | 63.56% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7586 | 75.86% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | - | 0.2940 | 29.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5150 | 51.50% |
| BSEP inhibitior | + | 0.7178 | 71.78% |
| P-glycoprotein inhibitior | - | 0.8272 | 82.72% |
| P-glycoprotein substrate | - | 0.7547 | 75.47% |
| CYP3A4 substrate | + | 0.6101 | 61.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.7523 | 75.23% |
| CYP2C9 inhibition | - | 0.8212 | 82.12% |
| CYP2C19 inhibition | - | 0.8605 | 86.05% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | - | 0.7447 | 74.47% |
| CYP inhibitory promiscuity | - | 0.8597 | 85.97% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7219 | 72.19% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.5561 | 55.61% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4109 | 41.09% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5519 | 55.19% |
| skin sensitisation | - | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5902 | 59.02% |
| Acute Oral Toxicity (c) | III | 0.7567 | 75.67% |
| Estrogen receptor binding | + | 0.7917 | 79.17% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.6369 | 63.69% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | + | 0.6908 | 69.08% |
| PPAR gamma | + | 0.5272 | 52.72% |
| Honey bee toxicity | - | 0.7983 | 79.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 | 92.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.60% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.29% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.09% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.45% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.54% | 99.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76372695 |
| LOTUS | LTS0113899 |
| wikiData | Q104172172 |