2-[[3,16-dihydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]oxane-3,4,5-triol
| Internal ID | 9de6c68f-a6e9-4748-a85a-9ae55a3b9727 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 2-[[3,16-dihydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O7/c1-17(2)7-6-8-18(3)24-27(36)29(39-30-28(37)26(35)23(34)16-38-30)25-21-10-9-19-15-20(33)11-13-31(19,4)22(21)12-14-32(24,25)5/h6,8-9,17-18,20-30,33-37H,7,10-16H2,1-5H3 |
| InChI Key | LUMVHMWVJJWOKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O7 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[[3,16-dihydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/bc45dc80-8667-11ee-8dc7-cb97c550f3f1.jpg "2D Structure of 2-[[3,16-dihydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-15-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8869 | 88.69% |
| Caco-2 | - | 0.7949 | 79.49% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7849 | 78.49% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8697 | 86.97% |
| OATP1B3 inhibitior | + | 0.8621 | 86.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7042 | 70.42% |
| BSEP inhibitior | - | 0.4824 | 48.24% |
| P-glycoprotein inhibitior | - | 0.4603 | 46.03% |
| P-glycoprotein substrate | + | 0.5933 | 59.33% |
| CYP3A4 substrate | + | 0.7374 | 73.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.9042 | 90.42% |
| CYP2C9 inhibition | - | 0.8088 | 80.88% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | + | 0.6806 | 68.06% |
| CYP inhibitory promiscuity | - | 0.8822 | 88.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6840 | 68.40% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.5198 | 51.98% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7681 | 76.81% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5467 | 54.67% |
| skin sensitisation | - | 0.8851 | 88.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9109 | 91.09% |
| Acute Oral Toxicity (c) | III | 0.4788 | 47.88% |
| Estrogen receptor binding | + | 0.6863 | 68.63% |
| Androgen receptor binding | + | 0.6904 | 69.04% |
| Thyroid receptor binding | - | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | + | 0.6404 | 64.04% |
| Aromatase binding | + | 0.6442 | 64.42% |
| PPAR gamma | + | 0.5954 | 59.54% |
| Honey bee toxicity | - | 0.6460 | 64.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.40% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.68% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.98% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.34% | 95.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.00% | 95.58% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.91% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.75% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.27% | 89.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.00% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75951549 |
| LOTUS | LTS0032581 |
| wikiData | Q105157554 |