1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol
| Internal ID | d21156be-c33e-41f9-84cb-b5ade37c65a4 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O5/c1-17(9-10-19-14-20(31-7)13-18(2)22(19)29)15-28-23-25(5)11-8-12-26(25,6)27(23,30)16-21(32-28)24(3,4)33-28/h9,13-14,21,23,29-30H,8,10-12,15-16H2,1-7H3/b17-9+ |
| InChI Key | BYHPCHHJYWIOCE-RQZCQDPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O5 |
| Molecular Weight | 456.60 g/mol |
| Exact Mass | 456.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol](https://plantaedb.com/storage/docs/compounds/2023/11/bacb9670-86b8-11ee-98b6-ffa8227b6f9a.jpg "2D Structure of 1-[(E)-4-(2-hydroxy-5-methoxy-3-methylphenyl)-2-methylbut-2-enyl]-3,7,11,11-tetramethyl-12,13-dioxatetracyclo[8.2.1.02,8.03,7]tridecan-8-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6626 | 66.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7956 | 79.56% |
| OATP1B3 inhibitior | - | 0.2270 | 22.70% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8978 | 89.78% |
| P-glycoprotein inhibitior | - | 0.4339 | 43.39% |
| P-glycoprotein substrate | - | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.6663 | 66.63% |
| CYP2C9 substrate | + | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7174 | 71.74% |
| CYP3A4 inhibition | - | 0.6233 | 62.33% |
| CYP2C9 inhibition | - | 0.6070 | 60.70% |
| CYP2C19 inhibition | - | 0.5526 | 55.26% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.5253 | 52.53% |
| CYP2C8 inhibition | + | 0.6700 | 67.00% |
| CYP inhibitory promiscuity | - | 0.6812 | 68.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4893 | 48.93% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8994 | 89.94% |
| Skin irritation | - | 0.6870 | 68.70% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4365 | 43.65% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8382 | 83.82% |
| Acute Oral Toxicity (c) | I | 0.4012 | 40.12% |
| Estrogen receptor binding | + | 0.7751 | 77.51% |
| Androgen receptor binding | + | 0.7792 | 77.92% |
| Thyroid receptor binding | + | 0.7216 | 72.16% |
| Glucocorticoid receptor binding | + | 0.7828 | 78.28% |
| Aromatase binding | + | 0.7983 | 79.83% |
| PPAR gamma | + | 0.6956 | 69.56% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9908 | 99.08% |
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 | 99.61% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.41% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.11% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.72% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.98% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.68% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.91% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.21% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.38% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.84% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.32% | 90.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.97% | 97.28% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.27% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 13831004 |
| LOTUS | LTS0223897 |
| wikiData | Q104393890 |