1-(5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl)ethane-1,2-diol
| Internal ID | 76bd9d24-ce05-497d-967e-41235b49fdbc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1-(5-hydroxy-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl)ethane-1,2-diol |
| SMILES (Canonical) | CC1(CCC(C2(C1CCC3C2CCC(C3)(C)C(CO)O)C)O)C |
| SMILES (Isomeric) | CC1(CCC(C2(C1CCC3C2CCC(C3)(C)C(CO)O)C)O)C |
| InChI | InChI=1S/C20H36O3/c1-18(2)9-8-16(22)20(4)14-7-10-19(3,17(23)12-21)11-13(14)5-6-15(18)20/h13-17,21-23H,5-12H2,1-4H3 |
| InChI Key | OLKPKALQBHGRME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | + | 0.4914 | 49.14% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7428 | 74.28% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9277 | 92.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7583 | 75.83% |
| BSEP inhibitior | - | 0.6827 | 68.27% |
| P-glycoprotein inhibitior | - | 0.8210 | 82.10% |
| P-glycoprotein substrate | - | 0.7059 | 70.59% |
| CYP3A4 substrate | + | 0.6244 | 62.44% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7208 | 72.08% |
| CYP3A4 inhibition | - | 0.7785 | 77.85% |
| CYP2C9 inhibition | - | 0.8066 | 80.66% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9675 | 96.75% |
| CYP1A2 inhibition | - | 0.7482 | 74.82% |
| CYP2C8 inhibition | - | 0.7988 | 79.88% |
| CYP inhibitory promiscuity | - | 0.9438 | 94.38% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7559 | 75.59% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8832 | 88.32% |
| Skin irritation | - | 0.6791 | 67.91% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5821 | 58.21% |
| skin sensitisation | - | 0.7140 | 71.40% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8553 | 85.53% |
| Acute Oral Toxicity (c) | III | 0.6889 | 68.89% |
| Estrogen receptor binding | + | 0.8553 | 85.53% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | + | 0.6918 | 69.18% |
| Glucocorticoid receptor binding | + | 0.8569 | 85.69% |
| Aromatase binding | + | 0.7687 | 76.87% |
| PPAR gamma | - | 0.5905 | 59.05% |
| Honey bee toxicity | - | 0.7784 | 77.84% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9091 | 90.91% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.91% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.24% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.15% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.95% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.96% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.81% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.25% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.50% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.30% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.86% | 92.88% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.72% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.09% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.79% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.20% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.11% | 91.03% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 81.19% | 95.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.16% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.08% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.07% | 96.43% |
| PubChem | 162947271 |
| LOTUS | LTS0223614 |
| wikiData | Q105194009 |