(4E,8E)-1-(2-hydroxy-4-methoxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
| Internal ID | 9380fc8b-5e7a-48de-b082-ad21ed7d9dc9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4E,8E)-1-(2-hydroxy-4-methoxyphenyl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O3/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-23(25)22-16-15-21(27-5)17-24(22)26/h9,11,13,15-17,26H,6-8,10,12,14H2,1-5H3/b19-11+,20-13+ |
| InChI Key | DAXWWPPGHCJLNF-UFTLRZAHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O3 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7553 | 75.53% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9102 | 91.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | + | 0.6871 | 68.71% |
| P-glycoprotein substrate | - | 0.8910 | 89.10% |
| CYP3A4 substrate | - | 0.5121 | 51.21% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7946 | 79.46% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6473 | 64.73% |
| CYP2C19 inhibition | + | 0.7905 | 79.05% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | + | 0.7675 | 76.75% |
| CYP2C8 inhibition | - | 0.6422 | 64.22% |
| CYP inhibitory promiscuity | - | 0.5197 | 51.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7636 | 76.36% |
| Carcinogenicity (trinary) | Non-required | 0.6810 | 68.10% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.7573 | 75.73% |
| Skin irritation | - | 0.6971 | 69.71% |
| Skin corrosion | - | 0.9663 | 96.63% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4498 | 44.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.5685 | 56.85% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5522 | 55.22% |
| Acute Oral Toxicity (c) | III | 0.5337 | 53.37% |
| Estrogen receptor binding | + | 0.6526 | 65.26% |
| Androgen receptor binding | - | 0.5807 | 58.07% |
| Thyroid receptor binding | + | 0.5973 | 59.73% |
| Glucocorticoid receptor binding | + | 0.6380 | 63.80% |
| Aromatase binding | + | 0.5773 | 57.73% |
| PPAR gamma | + | 0.8165 | 81.65% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 98.44% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.85% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.72% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.67% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.54% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.84% | 91.07% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.81% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.49% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.34% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15613358 |
| LOTUS | LTS0015356 |
| wikiData | Q104666838 |