[1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,14-trien-5-yl] acetate
| Internal ID | 87cc4535-6592-4e49-97cd-2ce3c8febe36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,14-trien-5-yl] acetate |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCCC(C)C(=O)CC=C(C)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCCC(C)C(=O)CC=C(C)C)OC(=O)C)O |
| InChI | InChI=1S/C29H42O5/c1-19(2)11-14-28(32)22(5)10-8-9-20(3)15-27(34-24(7)30)16-21(4)12-13-25-18-26(31)17-23(6)29(25)33/h11-12,15,17-18,22,27,31,33H,8-10,13-14,16H2,1-7H3 |
| InChI Key | PZODBTUKVBLVLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,14-trien-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1-25-dihydroxy-3-methylphenyl-371115-tetramethyl-12-oxohexadeca-2614-trien-5-yl-acetate.jpg "2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,14-trien-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.6227 | 62.27% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9256 | 92.56% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8524 | 85.24% |
| OATP1B3 inhibitior | + | 0.7918 | 79.18% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9371 | 93.71% |
| P-glycoprotein inhibitior | + | 0.7886 | 78.86% |
| P-glycoprotein substrate | - | 0.6289 | 62.89% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | + | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | + | 0.5180 | 51.80% |
| CYP2C9 inhibition | - | 0.5392 | 53.92% |
| CYP2C19 inhibition | + | 0.5843 | 58.43% |
| CYP2D6 inhibition | - | 0.7920 | 79.20% |
| CYP1A2 inhibition | + | 0.7179 | 71.79% |
| CYP2C8 inhibition | + | 0.5984 | 59.84% |
| CYP inhibitory promiscuity | - | 0.6737 | 67.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7521 | 75.21% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6548 | 65.48% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5657 | 56.57% |
| skin sensitisation | - | 0.6010 | 60.10% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5816 | 58.16% |
| Acute Oral Toxicity (c) | III | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.7327 | 73.27% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.5906 | 59.06% |
| Glucocorticoid receptor binding | + | 0.7334 | 73.34% |
| Aromatase binding | + | 0.6173 | 61.73% |
| PPAR gamma | + | 0.6033 | 60.33% |
| Honey bee toxicity | - | 0.8183 | 81.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.03% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.10% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.87% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.54% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.40% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.34% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.61% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.44% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.12% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.86% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.86% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.03% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72732502 |
| LOTUS | LTS0248850 |
| wikiData | Q105217058 |