5-ethyl-2-[(3R,9S,10R)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one
| Internal ID | 06d57f41-cb90-4d56-ae35-8efce08fc519 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-ethyl-2-[(3R,9S,10R)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one |
| SMILES (Canonical) | CCC1=C(OC(=C(C1=O)C)C=CC(C)CC=CC(=CC(C)C(C(=CC)C)O)C)OC |
| SMILES (Isomeric) | CCC1=C(OC(=C(C1=O)C)C=C[C@H](C)CC=CC(=C[C@H](C)[C@H](C(=CC)C)O)C)OC |
| InChI | InChI=1S/C26H38O4/c1-9-19(5)24(27)20(6)16-18(4)13-11-12-17(3)14-15-23-21(7)25(28)22(10-2)26(29-8)30-23/h9,11,13-17,20,24,27H,10,12H2,1-8H3/t17-,20+,24+/m1/s1 |
| InChI Key | RZWLIPXWCCRKLN-YQOVMPOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O4 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-ethyl-2-[(3R,9S,10R)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6d562a00-85a0-11ee-a417-fd71ddfcc82e.jpg "2D Structure of 5-ethyl-2-[(3R,9S,10R)-10-hydroxy-3,7,9,11-tetramethyltrideca-1,5,7,11-tetraenyl]-6-methoxy-3-methylpyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.4919 | 49.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7908 | 79.08% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9899 | 98.99% |
| P-glycoprotein inhibitior | + | 0.8547 | 85.47% |
| P-glycoprotein substrate | - | 0.6138 | 61.38% |
| CYP3A4 substrate | + | 0.6212 | 62.12% |
| CYP2C9 substrate | - | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | - | 0.6933 | 69.33% |
| CYP2C19 inhibition | + | 0.7420 | 74.20% |
| CYP2D6 inhibition | - | 0.9174 | 91.74% |
| CYP1A2 inhibition | - | 0.7151 | 71.51% |
| CYP2C8 inhibition | + | 0.5099 | 50.99% |
| CYP inhibitory promiscuity | + | 0.6381 | 63.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8246 | 82.46% |
| Carcinogenicity (trinary) | Non-required | 0.5865 | 58.65% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8553 | 85.53% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | - | 0.5094 | 50.94% |
| skin sensitisation | - | 0.6249 | 62.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7767 | 77.67% |
| Acute Oral Toxicity (c) | III | 0.5663 | 56.63% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.6407 | 64.07% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.7146 | 71.46% |
| Aromatase binding | + | 0.6453 | 64.53% |
| PPAR gamma | + | 0.7658 | 76.58% |
| Honey bee toxicity | - | 0.7582 | 75.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.13% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.52% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.22% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.95% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.14% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.28% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.88% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162868710 |
| LOTUS | LTS0143651 |
| wikiData | Q105248650 |