11-Hydroxy-1-[4-hydroxy-2-methoxy-6-(2-oxopropyl)phenyl]-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione
| Internal ID | 4d38292c-5159-437b-b429-a588d36608da |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 11-hydroxy-1-[4-hydroxy-2-methoxy-6-(2-oxopropyl)phenyl]-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O6/c1-15(9-16(2)21(7)29)10-17(3)26(31)20(6)27(32)18(4)11-24-22(12-19(5)28)13-23(30)14-25(24)33-8/h9-10,13-14,16,18,20-21,29-30H,11-12H2,1-8H3 |
| InChI Key | BGHJKGLKXACHPT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O6 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-1-[4-hydroxy-2-methoxy-6-(2-oxopropyl)phenyl]-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3aac7610-856e-11ee-8a90-053f98d2efbf.jpg "2D Structure of 11-Hydroxy-1-[4-hydroxy-2-methoxy-6-(2-oxopropyl)phenyl]-2,4,6,8,10-pentamethyldodeca-6,8-diene-3,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9774 | 97.74% |
| Caco-2 | - | 0.6464 | 64.64% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8662 | 86.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8307 | 83.07% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | + | 0.7287 | 72.87% |
| P-glycoprotein substrate | - | 0.5464 | 54.64% |
| CYP3A4 substrate | + | 0.5781 | 57.81% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7765 | 77.65% |
| CYP3A4 inhibition | + | 0.5854 | 58.54% |
| CYP2C9 inhibition | - | 0.6616 | 66.16% |
| CYP2C19 inhibition | + | 0.7676 | 76.76% |
| CYP2D6 inhibition | - | 0.6503 | 65.03% |
| CYP1A2 inhibition | + | 0.6718 | 67.18% |
| CYP2C8 inhibition | + | 0.6019 | 60.19% |
| CYP inhibitory promiscuity | - | 0.5180 | 51.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6892 | 68.92% |
| Carcinogenicity (trinary) | Non-required | 0.6605 | 66.05% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.8252 | 82.52% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6787 | 67.87% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5763 | 57.63% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | III | 0.4258 | 42.58% |
| Estrogen receptor binding | + | 0.7744 | 77.44% |
| Androgen receptor binding | + | 0.5531 | 55.31% |
| Thyroid receptor binding | + | 0.5932 | 59.32% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | - | 0.5697 | 56.97% |
| PPAR gamma | + | 0.7041 | 70.41% |
| Honey bee toxicity | - | 0.7534 | 75.34% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.91% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.46% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.39% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.83% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.12% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.79% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.93% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.37% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.50% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.50% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.13% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163054965 |
| LOTUS | LTS0087051 |
| wikiData | Q103816727 |