Rogioldiol A
| Internal ID | 5ee9713b-9109-4bc0-9a8b-cc4ed969b755 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | trans-(1R,2S)-2-bromo-4-[(E,4R)-4-(2,2-dimethyl-6-methylidenecyclohexyl)-4-hydroxybut-2-en-2-yl]-1-methylcyclohexan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33BrO2/c1-13-7-6-9-19(3,4)18(13)16(22)11-14(2)15-8-10-20(5,23)17(21)12-15/h11,15-18,22-23H,1,6-10,12H2,2-5H3/b14-11+/t15?,16-,17+,18?,20-/m1/s1 |
| InChI Key | IKHMPNKZAQZLMJ-ZQMWVMSOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H33BrO2 |
| Molecular Weight | 385.40 g/mol |
| Exact Mass | 384.16639 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| LMPR0104510001 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5304 | 53.04% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6727 | 67.27% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8707 | 87.07% |
| OATP1B3 inhibitior | + | 0.9098 | 90.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7925 | 79.25% |
| P-glycoprotein inhibitior | - | 0.8716 | 87.16% |
| P-glycoprotein substrate | - | 0.8096 | 80.96% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 0.7690 | 76.90% |
| CYP2D6 substrate | - | 0.7732 | 77.32% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.6721 | 67.21% |
| CYP2C19 inhibition | - | 0.6986 | 69.86% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.8849 | 88.49% |
| CYP2C8 inhibition | - | 0.6358 | 63.58% |
| CYP inhibitory promiscuity | - | 0.6773 | 67.73% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8499 | 84.99% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9232 | 92.32% |
| Skin irritation | - | 0.6120 | 61.20% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5895 | 58.95% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5287 | 52.87% |
| skin sensitisation | + | 0.5134 | 51.34% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4521 | 45.21% |
| Acute Oral Toxicity (c) | III | 0.7456 | 74.56% |
| Estrogen receptor binding | - | 0.4796 | 47.96% |
| Androgen receptor binding | - | 0.6288 | 62.88% |
| Thyroid receptor binding | + | 0.5878 | 58.78% |
| Glucocorticoid receptor binding | + | 0.8173 | 81.73% |
| Aromatase binding | + | 0.5724 | 57.24% |
| PPAR gamma | + | 0.5586 | 55.86% |
| Honey bee toxicity | - | 0.8000 | 80.00% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 97.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.18% | 95.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.28% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.80% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.86% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.68% | 94.45% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.89% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.86% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
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 | 42608267 |
| LOTUS | LTS0162375 |
| wikiData | Q105114624 |