2-Hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]octan-8-one
| Internal ID | 977ba4aa-fb54-44b5-adfd-00bd1bd4b248 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | 2-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]octan-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O7/c1-8-9-22-12-17(28-5)20(24)23(30-7,21(22)25)18(13(22)2)14-10-15(26-3)19(29-6)16(11-14)27-4/h8,10-11,13,17-18,20,24H,1,9,12H2,2-7H3 |
| InChI Key | OXGDSGZTOVAIER-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O7 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 83.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]octan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-13-dimethoxy-6-methyl-5-prop-2-enyl-7-345-trimethoxyphenylbicyclo321octan-8-one.jpg "2D Structure of 2-Hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enyl-7-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]octan-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.6368 | 63.68% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7731 | 77.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9074 | 90.74% |
| OATP1B3 inhibitior | + | 0.8771 | 87.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4704 | 47.04% |
| P-glycoprotein inhibitior | - | 0.4428 | 44.28% |
| P-glycoprotein substrate | - | 0.6848 | 68.48% |
| CYP3A4 substrate | + | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6796 | 67.96% |
| CYP3A4 inhibition | + | 0.6535 | 65.35% |
| CYP2C9 inhibition | - | 0.7465 | 74.65% |
| CYP2C19 inhibition | + | 0.5923 | 59.23% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.7528 | 75.28% |
| CYP2C8 inhibition | - | 0.5649 | 56.49% |
| CYP inhibitory promiscuity | - | 0.6863 | 68.63% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.6095 | 60.95% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9005 | 90.05% |
| Skin irritation | - | 0.7051 | 70.51% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5448 | 54.48% |
| Micronuclear | - | 0.6223 | 62.23% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7826 | 78.26% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6539 | 65.39% |
| Acute Oral Toxicity (c) | III | 0.5003 | 50.03% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.6570 | 65.70% |
| Thyroid receptor binding | + | 0.7878 | 78.78% |
| Glucocorticoid receptor binding | + | 0.6991 | 69.91% |
| Aromatase binding | + | 0.5323 | 53.23% |
| PPAR gamma | + | 0.5935 | 59.35% |
| Honey bee toxicity | - | 0.7832 | 78.32% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.81% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.96% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.36% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.06% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.72% | 86.33% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 85.82% | 92.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.01% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.75% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.23% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.44% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.66% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.64% | 93.99% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.56% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.96% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.63% | 83.82% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163001510 |
| LOTUS | LTS0116768 |
| wikiData | Q104193925 |