[(2E,5S,6E,10E,12R)-1-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-yl] acetate
| Internal ID | f808acf7-0586-4c1d-b044-ff8a7f101778 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2E,5S,6E,10E,12R)-1-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-yl] acetate |
| SMILES (Canonical) | CC1=CC(=CC(=C1O)CC=C(C)CC(C=C(C)CCC=C(C)C(CC=C(C)C)O)OC(=O)C)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1O)C/C=C(\C)/C[C@@H](/C=C(\C)/CC/C=C(\C)/[C@@H](CC=C(C)C)O)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/h10-12,15,17-18,27-28,31-33H,8-9,13-14,16H2,1-7H3/b20-15+,21-12+,22-10+/t27-,28-/m1/s1 |
| InChI Key | HSPCKZMXKNOAEB-RHXZGHIBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [(2E,5S,6E,10E,12R)-1-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a81907a0-86e2-11ee-bf3c-fddc0977358c.jpg "2D Structure of [(2E,5S,6E,10E,12R)-1-(2,5-dihydroxy-3-methylphenyl)-12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.6771 | 67.71% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9092 | 90.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.8829 | 88.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9047 | 90.47% |
| P-glycoprotein inhibitior | + | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.6724 | 67.24% |
| CYP3A4 substrate | + | 0.6280 | 62.80% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.5232 | 52.32% |
| CYP2C9 inhibition | - | 0.5993 | 59.93% |
| CYP2C19 inhibition | + | 0.5552 | 55.52% |
| CYP2D6 inhibition | - | 0.8158 | 81.58% |
| CYP1A2 inhibition | + | 0.6429 | 64.29% |
| CYP2C8 inhibition | + | 0.6505 | 65.05% |
| CYP inhibitory promiscuity | - | 0.6384 | 63.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7498 | 74.98% |
| Carcinogenicity (trinary) | Non-required | 0.7249 | 72.49% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7119 | 71.19% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6637 | 66.37% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5032 | 50.32% |
| skin sensitisation | - | 0.5368 | 53.68% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.4698 | 46.98% |
| Estrogen receptor binding | + | 0.7748 | 77.48% |
| Androgen receptor binding | + | 0.6157 | 61.57% |
| Thyroid receptor binding | + | 0.6440 | 64.40% |
| Glucocorticoid receptor binding | + | 0.7404 | 74.04% |
| Aromatase binding | + | 0.5902 | 59.02% |
| PPAR gamma | + | 0.6425 | 64.25% |
| Honey bee toxicity | - | 0.7873 | 78.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| 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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.47% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.90% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.81% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.88% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.56% | 96.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.20% | 93.10% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.41% | 97.28% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.29% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.73% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.35% | 93.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.02% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.43% | 95.56% |
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 | 163187705 |
| LOTUS | LTS0157519 |
| wikiData | Q105033187 |