7-Acetoxy hedychenone
| Internal ID | 47679f82-6f44-4648-8c97-2b9eea112594 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC1=C(C(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)OC(=O)C |
| InChI | InChI=1S/C22H28O4/c1-14-17(8-7-16-9-12-25-13-16)22(5)11-6-10-21(3,4)20(22)18(24)19(14)26-15(2)23/h7-9,12-13,17,20H,6,10-11H2,1-5H3/b8-7+/t17-,20-,22+/m0/s1 |
| InChI Key | ZZMOWNDJRNFDCJ-IIIKCKGOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| [(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-1-oxo-5,6,7,8a-tetrahydro-4H-naphthalen-2-yl] acetate |
| 7-acetoxy hedychenone |
| RefChem:105755 |
| CHEMBL466124 |
| AKOS032948715 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.6752 | 67.52% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7222 | 72.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7849 | 78.49% |
| OATP1B3 inhibitior | - | 0.2669 | 26.69% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein inhibitior | + | 0.6972 | 69.72% |
| P-glycoprotein substrate | - | 0.8259 | 82.59% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8899 | 88.99% |
| CYP3A4 inhibition | + | 0.5345 | 53.45% |
| CYP2C9 inhibition | - | 0.6774 | 67.74% |
| CYP2C19 inhibition | - | 0.5170 | 51.70% |
| CYP2D6 inhibition | - | 0.8422 | 84.22% |
| CYP1A2 inhibition | + | 0.6187 | 61.87% |
| CYP2C8 inhibition | + | 0.5379 | 53.79% |
| CYP inhibitory promiscuity | + | 0.5070 | 50.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5036 | 50.36% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9769 | 97.69% |
| Skin irritation | - | 0.6198 | 61.98% |
| Skin corrosion | - | 0.9218 | 92.18% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9449 | 94.49% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.6601 | 66.01% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.5928 | 59.28% |
| Estrogen receptor binding | + | 0.7235 | 72.35% |
| Androgen receptor binding | + | 0.6209 | 62.09% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.7258 | 72.58% |
| Aromatase binding | + | 0.6737 | 67.37% |
| PPAR gamma | + | 0.6754 | 67.54% |
| Honey bee toxicity | - | 0.8067 | 80.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 98.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.54% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.77% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.45% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.93% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.18% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.92% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.84% | 91.49% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.21% | 92.97% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.40% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44574536 |
| LOTUS | LTS0234894 |
| wikiData | Q105386914 |