[1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-5-yl] acetate
| Internal ID | a104fa03-fae5-4e89-bb87-71e9f46474e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O5/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/h10-12,15,17-18,27,31,33H,8-9,13-14,16H2,1-7H3 |
| InChI Key | YUFUGAZDFIPRQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0f840ab0-8688-11ee-9fb5-9546261f0e5f.jpg "2D Structure of [1-(2,5-Dihydroxy-3-methylphenyl)-3,7,11,15-tetramethyl-12-oxohexadeca-2,6,10,14-tetraen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.6307 | 63.07% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.9256 | 92.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.7918 | 79.18% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | + | 0.7985 | 79.85% |
| P-glycoprotein substrate | - | 0.7042 | 70.42% |
| CYP3A4 substrate | + | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 0.5698 | 56.98% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| 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 | + | 0.5622 | 56.22% |
| 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 | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9688 | 96.88% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6569 | 65.69% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5782 | 57.82% |
| skin sensitisation | - | 0.6010 | 60.10% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.4809 | 48.09% |
| Estrogen receptor binding | + | 0.7175 | 71.75% |
| Androgen receptor binding | + | 0.6953 | 69.53% |
| Thyroid receptor binding | + | 0.6078 | 60.78% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | + | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.7634 | 76.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| 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 | 98.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.28% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.68% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.37% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.46% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.26% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.16% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.93% | 96.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.33% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.71% | 95.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.19% | 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 | 72732503 |
| LOTUS | LTS0255257 |
| wikiData | Q105362816 |