7-Ethenyl-2,4a-dihydroxy-1,1,7-trimethyl-2,3,4,4b,5,6-hexahydrophenanthren-9-one
| Internal ID | abb1122e-2b47-4b23-9bdb-fe5699126a6f |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 7-ethenyl-2,4a-dihydroxy-1,1,7-trimethyl-2,3,4,4b,5,6-hexahydrophenanthren-9-one |
| SMILES (Canonical) | CC1(C(CCC2(C1=CC(=O)C3=CC(CCC32)(C)C=C)O)O)C |
| SMILES (Isomeric) | CC1(C(CCC2(C1=CC(=O)C3=CC(CCC32)(C)C=C)O)O)C |
| InChI | InChI=1S/C19H26O3/c1-5-18(4)8-6-13-12(11-18)14(20)10-15-17(2,3)16(21)7-9-19(13,15)22/h5,10-11,13,16,21-22H,1,6-9H2,2-4H3 |
| InChI Key | AURMIPBPIOKVRR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O3 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6970 | 69.70% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9217 | 92.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5711 | 57.11% |
| P-glycoprotein inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein substrate | - | 0.8124 | 81.24% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.7519 | 75.19% |
| CYP2C9 inhibition | - | 0.8668 | 86.68% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.9069 | 90.69% |
| CYP2C8 inhibition | - | 0.8561 | 85.61% |
| CYP inhibitory promiscuity | - | 0.8565 | 85.65% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9115 | 91.15% |
| Skin irritation | + | 0.5695 | 56.95% |
| Skin corrosion | - | 0.9591 | 95.91% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4647 | 46.47% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.5285 | 52.85% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6575 | 65.75% |
| Acute Oral Toxicity (c) | III | 0.8117 | 81.17% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.6116 | 61.16% |
| Thyroid receptor binding | + | 0.7355 | 73.55% |
| Glucocorticoid receptor binding | + | 0.8217 | 82.17% |
| Aromatase binding | + | 0.6311 | 63.11% |
| PPAR gamma | + | 0.6996 | 69.96% |
| Honey bee toxicity | - | 0.8860 | 88.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.20% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.94% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.70% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.60% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.06% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.08% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.69% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816089 |
| LOTUS | LTS0022811 |
| wikiData | Q103816446 |