Hanagokenol A
| Internal ID | 2d2dac82-f7f8-4cfa-acb0-28dd4449b7a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,9R,12R,16R)-4-hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(4)7-5-6-19(3)10-23-17(16(13)22)18(19)20/h8-9,11,17-18,21H,5-7,10H2,1-4H3/t17-,18-,19-,20+/m0/s1 |
| InChI Key | CDWJWTTWDBMXNW-LWYYNNOASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL4754860 |
| (1S,9R,12R,16R)-4-Hydroxy-1,12-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-8-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.8186 | 81.86% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8421 | 84.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.7821 | 78.21% |
| P-glycoprotein substrate | - | 0.7822 | 78.22% |
| CYP3A4 substrate | + | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.7627 | 76.27% |
| CYP3A4 inhibition | - | 0.5774 | 57.74% |
| CYP2C9 inhibition | + | 0.5180 | 51.80% |
| CYP2C19 inhibition | - | 0.5655 | 56.55% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | + | 0.7398 | 73.98% |
| CYP2C8 inhibition | - | 0.7519 | 75.19% |
| CYP inhibitory promiscuity | - | 0.7124 | 71.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5895 | 58.95% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.7628 | 76.28% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6551 | 65.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5400 | 54.00% |
| skin sensitisation | - | 0.8246 | 82.46% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7744 | 77.44% |
| Acute Oral Toxicity (c) | III | 0.6960 | 69.60% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.5203 | 52.03% |
| Thyroid receptor binding | + | 0.6404 | 64.04% |
| Glucocorticoid receptor binding | + | 0.7799 | 77.99% |
| Aromatase binding | + | 0.6781 | 67.81% |
| PPAR gamma | + | 0.8107 | 81.07% |
| Honey bee toxicity | - | 0.8125 | 81.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 99.03% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.40% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.37% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.80% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.46% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.10% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.16% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.12% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.09% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.54% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.54% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.26% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.18% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.21% | 93.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.00% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.51% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.40% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.67% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.29% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
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 | 24757903 |
| LOTUS | LTS0225482 |
| wikiData | Q104955268 |