(2-hydroxy-4,6-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
| Internal ID | e61a861e-8faf-4d52-936e-dcbe7e5402ab |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | (2-hydroxy-4,6-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| SMILES (Canonical) | CC1=CCC(C(C1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)OC)O)C3=CC=CC=C3 |
| SMILES (Isomeric) | CC1=CC[C@H]([C@@H]([C@@H]1CC=C(C)C)C(=O)C2=C(C=C(C=C2OC)OC)O)C3=CC=CC=C3 |
| InChI | InChI=1S/C27H32O4/c1-17(2)11-13-21-18(3)12-14-22(19-9-7-6-8-10-19)25(21)27(29)26-23(28)15-20(30-4)16-24(26)31-5/h6-12,15-16,21-22,25,28H,13-14H2,1-5H3/t21-,22+,25-/m1/s1 |
| InChI Key | BYWWTSFMTOYXHJ-OTNCWRBYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H32O4 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2-hydroxy-4,6-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone](https://plantaedb.com/storage/docs/compounds/2023/07/59fd7510-25ee-11ee-a689-c34489d60e82.jpg "2D Structure of (2-hydroxy-4,6-dimethoxyphenyl)-[(1R,2S,6R)-3-methyl-2-(3-methylbut-2-enyl)-6-phenylcyclohex-3-en-1-yl]methanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7934 | 79.34% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.9258 | 92.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.8993 | 89.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9614 | 96.14% |
| P-glycoprotein inhibitior | + | 0.9188 | 91.88% |
| P-glycoprotein substrate | - | 0.6936 | 69.36% |
| CYP3A4 substrate | + | 0.6069 | 60.69% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8029 | 80.29% |
| CYP3A4 inhibition | - | 0.8328 | 83.28% |
| CYP2C9 inhibition | + | 0.5434 | 54.34% |
| CYP2C19 inhibition | + | 0.9428 | 94.28% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | + | 0.7162 | 71.62% |
| CYP2C8 inhibition | + | 0.8159 | 81.59% |
| CYP inhibitory promiscuity | + | 0.8812 | 88.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6960 | 69.60% |
| Carcinogenicity (trinary) | Non-required | 0.7325 | 73.25% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8898 | 88.98% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9797 | 97.97% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7184 | 71.84% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8217 | 82.17% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5551 | 55.51% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.7559 | 75.59% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.7862 | 78.62% |
| Aromatase binding | - | 0.5189 | 51.89% |
| PPAR gamma | + | 0.8561 | 85.61% |
| Honey bee toxicity | - | 0.7574 | 75.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.81% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.34% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.84% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.09% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.22% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.70% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.99% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.45% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.27% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.38% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.96% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.63% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.45% | 90.17% |
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