8-Hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one
| Internal ID | 10225e52-a6be-4f39-b5a6-8a5fe0936c63 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 8-hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O6/c1-6-9-20-11-16(26-4)18(23)21(27-5,19(20)24)17(12(20)2)13-7-8-15(25-3)14(22)10-13/h6-8,10,12,16-17,19,22,24H,1,9,11H2,2-5H3 |
| InChI Key | NTNQZUHITULFHO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 8-Hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8148e2c0-8131-11ee-a8b7-f734ef0d67e2.jpg "2D Structure of 8-Hydroxy-7-(3-hydroxy-4-methoxyphenyl)-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | - | 0.5600 | 56.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7694 | 76.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.8454 | 84.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4855 | 48.55% |
| P-glycoprotein inhibitior | - | 0.7028 | 70.28% |
| P-glycoprotein substrate | - | 0.5700 | 57.00% |
| CYP3A4 substrate | + | 0.6362 | 63.62% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7246 | 72.46% |
| CYP3A4 inhibition | + | 0.5292 | 52.92% |
| CYP2C9 inhibition | - | 0.6656 | 66.56% |
| CYP2C19 inhibition | + | 0.6404 | 64.04% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | - | 0.6812 | 68.12% |
| CYP2C8 inhibition | + | 0.5061 | 50.61% |
| CYP inhibitory promiscuity | - | 0.6429 | 64.29% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.7164 | 71.64% |
| Skin corrosion | - | 0.8980 | 89.80% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6490 | 64.90% |
| Micronuclear | - | 0.5482 | 54.82% |
| Hepatotoxicity | - | 0.5705 | 57.05% |
| skin sensitisation | - | 0.7792 | 77.92% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6934 | 69.34% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.7209 | 72.09% |
| Thyroid receptor binding | + | 0.7414 | 74.14% |
| Glucocorticoid receptor binding | + | 0.7348 | 73.48% |
| Aromatase binding | + | 0.5626 | 56.26% |
| PPAR gamma | + | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.7896 | 78.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.26% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.90% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.81% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.79% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.74% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.55% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.15% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.97% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.85% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.63% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.45% | 89.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.41% | 97.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.57% | 99.17% |
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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| There are no matching plants. |
| PubChem | 162939428 |
| LOTUS | LTS0208325 |
| wikiData | Q105185542 |