methyl 2-[5-hydroxy-2-[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yl]oxyphenyl]acetate
| Internal ID | 2d7febc2-3492-4d1a-aad1-1ad8f8c6381c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 2-[5-hydroxy-2-[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yl]oxyphenyl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12-15,17-18,25,30-31H,1,9-11,16,19H2,2-7H3/b21-12+,22-13+/t25-,29?/m0/s1 |
| InChI Key | ZMYIWCZPWCZTCD-XNUXHYDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| BDBM50479466 |
![2D Structure of methyl 2-[5-hydroxy-2-[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yl]oxyphenyl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1bedf4b0-83c2-11ee-97f6-33a88e16381e.jpg "2D Structure of methyl 2-[5-hydroxy-2-[(6E,10E,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,10,14-tetraen-3-yl]oxyphenyl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | - | 0.7310 | 73.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8816 | 88.16% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.8022 | 80.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9484 | 94.84% |
| P-glycoprotein inhibitior | + | 0.8525 | 85.25% |
| P-glycoprotein substrate | + | 0.5812 | 58.12% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| CYP3A4 inhibition | + | 0.5143 | 51.43% |
| CYP2C9 inhibition | - | 0.6107 | 61.07% |
| CYP2C19 inhibition | + | 0.5625 | 56.25% |
| CYP2D6 inhibition | - | 0.8690 | 86.90% |
| CYP1A2 inhibition | + | 0.5577 | 55.77% |
| CYP2C8 inhibition | + | 0.7377 | 73.77% |
| CYP inhibitory promiscuity | - | 0.8455 | 84.55% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7440 | 74.40% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9154 | 91.54% |
| Skin irritation | - | 0.6873 | 68.73% |
| Skin corrosion | - | 0.9712 | 97.12% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3953 | 39.53% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5551 | 55.51% |
| skin sensitisation | - | 0.6937 | 69.37% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5715 | 57.15% |
| Acute Oral Toxicity (c) | III | 0.5914 | 59.14% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | + | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | + | 0.7282 | 72.82% |
| Aromatase binding | + | 0.6827 | 68.27% |
| PPAR gamma | + | 0.6981 | 69.81% |
| Honey bee toxicity | - | 0.6799 | 67.99% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.50% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.70% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.28% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.74% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.53% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.04% | 89.62% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.87% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.44% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.31% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.14% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.00% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.43% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.26% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.91% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.35% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.15% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.63% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25136072 |
| LOTUS | LTS0228649 |
| wikiData | Q105379827 |