Parguerol
| Internal ID | 556e79e5-2f45-4095-8c36-0e8899000d05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [5-(1-bromo-2-hydroxyethyl)-3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CC(C3C2=CCC(C3)(C)C(CO)Br)O)C4(C1C4)CO)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(C(CC(C3C2=CCC(C3)(C)C(CO)Br)O)C4(C1C4)CO)C |
| InChI | InChI=1S/C22H33BrO5/c1-12(26)28-17-9-21(3)14-4-5-20(2,19(23)10-24)7-13(14)16(27)6-18(21)22(11-25)8-15(17)22/h4,13,15-19,24-25,27H,5-11H2,1-3H3 |
| InChI Key | NQFSWQKJYOCNSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33BrO5 |
| Molecular Weight | 457.40 g/mol |
| Exact Mass | 456.15114 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 83115-36-0 |
| DTXSID301003117 |
| PARGUEROL B704730K754 |
| NSC341586 |
| NSC 341586 |
| NSC-341586 |
| 15-Bromo-7,16,18-trihydroxy-3,19-cyclopimar-9(11)-en-2-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.5974 | 59.74% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7028 | 70.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8944 | 89.44% |
| OATP1B3 inhibitior | + | 0.8780 | 87.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7303 | 73.03% |
| P-glycoprotein inhibitior | - | 0.8218 | 82.18% |
| P-glycoprotein substrate | - | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6797 | 67.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.7919 | 79.19% |
| CYP2C9 inhibition | - | 0.7636 | 76.36% |
| CYP2C19 inhibition | - | 0.8205 | 82.05% |
| CYP2D6 inhibition | - | 0.8995 | 89.95% |
| CYP1A2 inhibition | - | 0.7790 | 77.90% |
| CYP2C8 inhibition | - | 0.6116 | 61.16% |
| CYP inhibitory promiscuity | - | 0.8556 | 85.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8780 | 87.80% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9752 | 97.52% |
| Skin irritation | - | 0.6979 | 69.79% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4859 | 48.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7851 | 78.51% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7225 | 72.25% |
| Acute Oral Toxicity (c) | III | 0.7198 | 71.98% |
| Estrogen receptor binding | + | 0.7242 | 72.42% |
| Androgen receptor binding | + | 0.6009 | 60.09% |
| Thyroid receptor binding | + | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.8149 | 81.49% |
| Aromatase binding | + | 0.6785 | 67.85% |
| PPAR gamma | - | 0.6068 | 60.68% |
| Honey bee toxicity | - | 0.6411 | 64.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.27% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.75% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.58% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.52% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.07% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.13% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.73% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.53% | 97.79% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.55% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.96% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.43% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 179676 |
| LOTUS | LTS0032430 |
| wikiData | Q82997534 |