(2S)-2-[(4E,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethylpyran-3-one
| Internal ID | 5c641f5b-654a-40fc-a005-ce4b357d1252 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2S)-2-[(4E,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethylpyran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O5/c1-19(9-8-13-28(6)25(31)12-14-27(4,5)33-28)15-23(29)16-20(2)10-11-22-18-24(30)17-21(3)26(22)32-7/h10,12,14-15,17-18,30H,8-9,11,13,16H2,1-7H3/b19-15+,20-10+/t28-/m0/s1 |
| InChI Key | MUZMJSXAAGKLOK-MKHVTTNZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(4E,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethylpyran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f1623b80-856d-11ee-9e3d-81d59ea612f6.jpg "2D Structure of (2S)-2-[(4E,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethylpyran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9719 | 97.19% |
| Caco-2 | - | 0.5574 | 55.74% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8798 | 87.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8534 | 85.34% |
| OATP1B3 inhibitior | + | 0.8695 | 86.95% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9937 | 99.37% |
| P-glycoprotein inhibitior | + | 0.8190 | 81.90% |
| P-glycoprotein substrate | + | 0.5286 | 52.86% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.5430 | 54.30% |
| CYP2C9 inhibition | - | 0.6735 | 67.35% |
| CYP2C19 inhibition | + | 0.5761 | 57.61% |
| CYP2D6 inhibition | - | 0.8284 | 82.84% |
| CYP1A2 inhibition | - | 0.5449 | 54.49% |
| CYP2C8 inhibition | + | 0.6837 | 68.37% |
| CYP inhibitory promiscuity | - | 0.6531 | 65.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8739 | 87.39% |
| Carcinogenicity (trinary) | Non-required | 0.7560 | 75.60% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7422 | 74.22% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4596 | 45.96% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.7827 | 78.27% |
| Androgen receptor binding | + | 0.5749 | 57.49% |
| Thyroid receptor binding | + | 0.7397 | 73.97% |
| Glucocorticoid receptor binding | + | 0.7839 | 78.39% |
| Aromatase binding | + | 0.6932 | 69.32% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 99.79% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.13% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.19% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.20% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.52% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.72% | 85.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.59% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.79% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.01% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.59% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.29% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.54% | 95.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.46% | 97.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.93% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
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 | 163195166 |
| LOTUS | LTS0254136 |
| wikiData | Q105172856 |