9-Hydroxy hedychenone
| Internal ID | a41c1457-ca48-4533-971a-4eb96201bebe |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| SMILES (Canonical) | CC1=CC(=O)C2C(CCCC2(C1(C=CC3=COC=C3)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@@]([C@]1(/C=C/C3=COC=C3)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C20H26O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h6-7,10-13,17,22H,5,8-9H2,1-4H3/b10-6+/t17-,19-,20+/m0/s1 |
| InChI Key | USWFVTHYLJICBA-DYBKDBSWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 9-hydroxy-15,16-epoxy-7,11,13(16)14-labdatetraen-6-one |
| (4R,4aS,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-4-hydroxy-3,4a,8,8-tetramethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1(4H)-one |
| CHEMBL459718 |
| CHEBI:66010 |
| DTXSID401105972 |
| 1121774-59-1 |
| Q27134514 |
| (4R,4aS,8aS)-4-[(1E)-2-(3-Furanyl)ethenyl]-4a,5,6,7,8,8a-hexahydro-4-hydroxy-3,4a,8,8-tetramethyl-1(4H)-naphthalenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7867 | 78.67% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7288 | 72.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3279 | 32.79% |
| OATP1B3 inhibitior | + | 0.9078 | 90.78% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7332 | 73.32% |
| P-glycoprotein inhibitior | - | 0.8078 | 80.78% |
| P-glycoprotein substrate | - | 0.8591 | 85.91% |
| CYP3A4 substrate | + | 0.6255 | 62.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | + | 0.5678 | 56.78% |
| CYP2C9 inhibition | - | 0.5939 | 59.39% |
| CYP2C19 inhibition | + | 0.5509 | 55.09% |
| CYP2D6 inhibition | - | 0.8649 | 86.49% |
| CYP1A2 inhibition | + | 0.6647 | 66.47% |
| CYP2C8 inhibition | - | 0.5937 | 59.37% |
| CYP inhibitory promiscuity | + | 0.6178 | 61.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.5430 | 54.30% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7643 | 76.43% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5296 | 52.96% |
| skin sensitisation | - | 0.5549 | 55.49% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7014 | 70.14% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | + | 0.8009 | 80.09% |
| Androgen receptor binding | + | 0.6760 | 67.60% |
| Thyroid receptor binding | + | 0.7003 | 70.03% |
| Glucocorticoid receptor binding | + | 0.6792 | 67.92% |
| Aromatase binding | + | 0.7998 | 79.98% |
| PPAR gamma | - | 0.5620 | 56.20% |
| Honey bee toxicity | - | 0.9072 | 90.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 97.39% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.67% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.95% | 89.63% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.99% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.04% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.69% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.65% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.13% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.28% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.22% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44569353 |
| LOTUS | LTS0121815 |
| wikiData | Q27134514 |