4-Hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
| Internal ID | 88587600-7c73-4cde-a5b9-54ebe6493ced |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CC=CC(C)(C)O |
| SMILES (Isomeric) | CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CC=CC(C)(C)O |
| InChI | InChI=1S/C24H38O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h9-10,13,15,18-19,21,26-27H,8,11-12,14H2,1-7H3 |
| InChI Key | LUSZELLFBWUVBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O5 |
| Molecular Weight | 406.60 g/mol |
| Exact Mass | 406.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9809 | 98.09% |
| Caco-2 | + | 0.5099 | 50.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8619 | 86.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6314 | 63.14% |
| BSEP inhibitior | + | 0.9669 | 96.69% |
| P-glycoprotein inhibitior | + | 0.6677 | 66.77% |
| P-glycoprotein substrate | - | 0.7193 | 71.93% |
| CYP3A4 substrate | + | 0.6172 | 61.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.8342 | 83.42% |
| CYP2C9 inhibition | - | 0.5823 | 58.23% |
| CYP2C19 inhibition | - | 0.6179 | 61.79% |
| CYP2D6 inhibition | - | 0.8574 | 85.74% |
| CYP1A2 inhibition | - | 0.8009 | 80.09% |
| CYP2C8 inhibition | - | 0.7133 | 71.33% |
| CYP inhibitory promiscuity | - | 0.8336 | 83.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8614 | 86.14% |
| Carcinogenicity (trinary) | Non-required | 0.6546 | 65.46% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9660 | 96.60% |
| Skin irritation | - | 0.5978 | 59.78% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7444 | 74.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6147 | 61.47% |
| skin sensitisation | - | 0.5523 | 55.23% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.6561 | 65.61% |
| Androgen receptor binding | - | 0.6052 | 60.52% |
| Thyroid receptor binding | + | 0.7338 | 73.38% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | + | 0.5507 | 55.07% |
| Honey bee toxicity | - | 0.7599 | 75.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.99% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.83% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.16% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.99% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.18% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74381503 |
| LOTUS | LTS0154684 |
| wikiData | Q104171346 |