3-Butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
| Internal ID | 7dfa948f-2be8-4ac7-ba33-1869bf54f9c7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones |
| IUPAC Name | 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one |
| SMILES (Canonical) | CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(CO)O)C)(C)C(=O)CCO |
| SMILES (Isomeric) | CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(CO)O)C)(C)C(=O)CCO |
| InChI | InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3 |
| InChI Key | GZZDPJWUAOGKFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O6 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | + | 0.5616 | 56.16% |
| Blood Brain Barrier | + | 0.6319 | 63.19% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7281 | 72.81% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8131 | 81.31% |
| BSEP inhibitior | - | 0.8741 | 87.41% |
| P-glycoprotein inhibitior | - | 0.8287 | 82.87% |
| P-glycoprotein substrate | - | 0.5830 | 58.30% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.8320 | 83.20% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.6034 | 60.34% |
| CYP2C9 inhibition | - | 0.8833 | 88.33% |
| CYP2C19 inhibition | - | 0.8867 | 88.67% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.7674 | 76.74% |
| CYP2C8 inhibition | - | 0.7854 | 78.54% |
| CYP inhibitory promiscuity | - | 0.9776 | 97.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6854 | 68.54% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.6451 | 64.51% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6239 | 62.39% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5115 | 51.15% |
| skin sensitisation | - | 0.9046 | 90.46% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7936 | 79.36% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.6054 | 60.54% |
| Estrogen receptor binding | + | 0.8511 | 85.11% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.6195 | 61.95% |
| Glucocorticoid receptor binding | + | 0.6867 | 68.67% |
| Aromatase binding | + | 0.7236 | 72.36% |
| PPAR gamma | - | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.8741 | 87.41% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.16% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.85% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.76% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.36% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.13% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.36% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162850372 |
| LOTUS | LTS0196942 |
| wikiData | Q105024745 |