(1R,4S,5R,6S,7R)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one
| Internal ID | 12b6c31b-2c0e-448d-b58e-e4f84efb9cea |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (1R,4S,5R,6S,7R)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one |
| SMILES (Canonical) | CC1C(C2(C(C(=CC1(C2=O)CC=C)OC)O)OC)C3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@]2([C@H](C(=C[C@@]1(C2=O)CC=C)OC)O)OC)C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C21H26O6/c1-6-9-20-11-16(26-4)18(23)21(27-5,19(20)24)17(12(20)2)13-7-8-14(22)15(10-13)25-3/h6-8,10-12,17-18,22-23H,1,9H2,2-5H3/t12-,17+,18+,20+,21-/m1/s1 |
| InChI Key | CEHQDLUATMYFER-YABVEIDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5R,6S,7R)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/8898e4d0-86b4-11ee-87e3-9f04acccec8a.jpg "2D Structure of (1R,4S,5R,6S,7R)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-3,5-dimethoxy-7-methyl-1-prop-2-enylbicyclo[3.2.1]oct-2-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6016 | 60.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7701 | 77.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9006 | 90.06% |
| OATP1B3 inhibitior | + | 0.8652 | 86.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8396 | 83.96% |
| P-glycoprotein inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein substrate | - | 0.6586 | 65.86% |
| CYP3A4 substrate | + | 0.5926 | 59.26% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.7067 | 70.67% |
| CYP3A4 inhibition | - | 0.6221 | 62.21% |
| CYP2C9 inhibition | - | 0.5255 | 52.55% |
| CYP2C19 inhibition | + | 0.7684 | 76.84% |
| CYP2D6 inhibition | - | 0.8617 | 86.17% |
| CYP1A2 inhibition | - | 0.6265 | 62.65% |
| CYP2C8 inhibition | + | 0.5925 | 59.25% |
| CYP inhibitory promiscuity | + | 0.6346 | 63.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8543 | 85.43% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9279 | 92.79% |
| Skin irritation | - | 0.6842 | 68.42% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.6700 | 67.00% |
| skin sensitisation | - | 0.7654 | 76.54% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | + | 0.6980 | 69.80% |
| Androgen receptor binding | + | 0.7339 | 73.39% |
| Thyroid receptor binding | + | 0.8011 | 80.11% |
| Glucocorticoid receptor binding | + | 0.6886 | 68.86% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | - | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.47% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.15% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.38% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.61% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.30% | 89.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.26% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.16% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 80.97% | 92.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.87% | 90.24% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.50% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163048234 |
| LOTUS | LTS0034294 |
| wikiData | Q104955705 |