2-[(4-Hexa-2,4-dienylidene-2,5-dimethoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol
| Internal ID | 0b27bee1-532b-4bc0-a159-1db059925705 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2-[(4-hexa-2,4-dienylidene-2,5-dimethoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol |
| SMILES (Canonical) | CCCC1=C(C(=CC=C1)O)COC2C(=CC=CC=CC)C(OC2(C)OC)OC |
| SMILES (Isomeric) | CCCC1=C(C(=CC=C1)O)COC2C(=CC=CC=CC)C(OC2(C)OC)OC |
| InChI | InChI=1S/C23H32O5/c1-6-8-9-10-14-18-21(23(3,26-5)28-22(18)25-4)27-16-19-17(12-7-2)13-11-15-20(19)24/h6,8-11,13-15,21-22,24H,7,12,16H2,1-5H3 |
| InChI Key | AUBCKIXAYUWPAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(4-Hexa-2,4-dienylidene-2,5-dimethoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-hexa-24-dienylidene-25-dimethoxy-2-methyloxolan-3-yloxymethyl-3-propylphenol.jpg "2D Structure of 2-[(4-Hexa-2,4-dienylidene-2,5-dimethoxy-2-methyloxolan-3-yl)oxymethyl]-3-propylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | + | 0.6717 | 67.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8130 | 81.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7983 | 79.83% |
| P-glycoprotein inhibitior | + | 0.8075 | 80.75% |
| P-glycoprotein substrate | - | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | + | 0.8315 | 83.15% |
| CYP2C9 inhibition | + | 0.5557 | 55.57% |
| CYP2C19 inhibition | + | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.8778 | 87.78% |
| CYP1A2 inhibition | + | 0.7386 | 73.86% |
| CYP2C8 inhibition | + | 0.8596 | 85.96% |
| CYP inhibitory promiscuity | + | 0.8069 | 80.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9609 | 96.09% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8202 | 82.02% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5240 | 52.40% |
| skin sensitisation | - | 0.7776 | 77.76% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5298 | 52.98% |
| Acute Oral Toxicity (c) | III | 0.5100 | 51.00% |
| Estrogen receptor binding | + | 0.8088 | 80.88% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | + | 0.7906 | 79.06% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.6703 | 67.03% |
| PPAR gamma | + | 0.6002 | 60.02% |
| Honey bee toxicity | - | 0.7528 | 75.28% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 94.83% | 96.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.06% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.83% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.12% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.71% | 89.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.36% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.07% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.22% | 94.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.12% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.15% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.64% | 93.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.06% | 93.56% |
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 | 162953887 |
| LOTUS | LTS0274605 |
| wikiData | Q103816430 |