7-ethenyl-4b,9,10-trihydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydro-5H-phenanthren-2-one
| Internal ID | f25cb370-2733-4852-be39-cdf099a44132 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 7-ethenyl-4b,9,10-trihydroxy-1,1,4a,7-tetramethyl-6,9,10,10a-tetrahydro-5H-phenanthren-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-6-18(4)9-10-20(24)12(11-18)14(22)15(23)16-17(2,3)13(21)7-8-19(16,20)5/h6-8,11,14-16,22-24H,1,9-10H2,2-5H3 |
| InChI Key | RNZJQFGWISERJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.6470 | 64.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6673 | 66.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.8225 | 82.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.7129 | 71.29% |
| P-glycoprotein inhibitior | - | 0.7982 | 79.82% |
| P-glycoprotein substrate | - | 0.7720 | 77.20% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.7160 | 71.60% |
| CYP2C9 inhibition | - | 0.7908 | 79.08% |
| CYP2C19 inhibition | - | 0.7739 | 77.39% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.8167 | 81.67% |
| CYP2C8 inhibition | - | 0.8415 | 84.15% |
| CYP inhibitory promiscuity | - | 0.8906 | 89.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | + | 0.5178 | 51.78% |
| Skin corrosion | - | 0.9012 | 90.12% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4367 | 43.67% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5265 | 52.65% |
| skin sensitisation | - | 0.6438 | 64.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6838 | 68.38% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.6335 | 63.35% |
| Androgen receptor binding | + | 0.6068 | 60.68% |
| Thyroid receptor binding | + | 0.7040 | 70.40% |
| Glucocorticoid receptor binding | + | 0.8130 | 81.30% |
| Aromatase binding | + | 0.6209 | 62.09% |
| PPAR gamma | - | 0.5522 | 55.22% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9769 | 97.69% |
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 | 93.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.13% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.71% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.92% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
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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| PubChem | 162814591 |
| LOTUS | LTS0259149 |
| wikiData | Q104196792 |