(1R,5R,6R,7R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-(2-propen-1-yl)bicyclo(3.2.1)oct-3-ene-2,8-dione
| Internal ID | 15493d86-cfa1-4ffe-9054-701eb9ddb904 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O5/c1-5-6-13-10-20(25-4)11(2)16(17(18(13)22)19(20)23)12-7-8-14(21)15(9-12)24-3/h5,7-11,16-17,21H,1,6H2,2-4H3/t11-,16+,17-,20+/m1/s1 |
| InChI Key | QPJPDAWUDLZIDJ-MGMUYRNOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 149560-83-8 |
| delta(8')-3,5'-Dimethoxy-4-hydroxy-2',3',4',5'-tetrahydro-2',4'-dioxo-7.3',8.5'-neolignan |
| CHEBI:132652 |
| Bicyclo(3.2.1)oct-3-ene-2,8-dione, 7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-(2-propenyl)-, (1R-(6-endo,7-exo))- |
| RefChem:905710 |
| (1R,5R,6R,7R)-7-(4-Hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-(2-propen-1-yl)bicyclo(3.2.1)oct-3-ene-2,8-dione |
| (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-ene-2,8-dione |
| SCHEMBL29477289 |
| DTXSID30933675 |
| (1R,5R,6R,7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methoxy-6-methyl-3-(prop-2-en-1-yl)bicyclo[3.2.1]oct-3-ene-2,8-dione |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.6450 | 64.50% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.8803 | 88.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5863 | 58.63% |
| P-glycoprotein inhibitior | - | 0.5660 | 56.60% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 0.5953 | 59.53% |
| CYP2D6 substrate | - | 0.7992 | 79.92% |
| CYP3A4 inhibition | + | 0.5497 | 54.97% |
| CYP2C9 inhibition | - | 0.5300 | 53.00% |
| CYP2C19 inhibition | + | 0.6640 | 66.40% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.6801 | 68.01% |
| CYP2C8 inhibition | + | 0.5739 | 57.39% |
| CYP inhibitory promiscuity | + | 0.5319 | 53.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8396 | 83.96% |
| Carcinogenicity (trinary) | Non-required | 0.5778 | 57.78% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.7182 | 71.82% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4172 | 41.72% |
| Micronuclear | + | 0.5992 | 59.92% |
| Hepatotoxicity | + | 0.6103 | 61.03% |
| skin sensitisation | - | 0.7263 | 72.63% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5673 | 56.73% |
| Acute Oral Toxicity (c) | III | 0.5037 | 50.37% |
| Estrogen receptor binding | + | 0.7805 | 78.05% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.6467 | 64.67% |
| Aromatase binding | + | 0.5338 | 53.38% |
| PPAR gamma | - | 0.5797 | 57.97% |
| Honey bee toxicity | - | 0.7653 | 76.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.85% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.38% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.24% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.20% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.56% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.10% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.07% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.12% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.02% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.00% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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