25-Hydroxysarcosterol
| Internal ID | 4bb6b883-58ab-4231-bffe-dd5529eedf04 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13S,14S,17E)-17-[(4R,5S)-6-hydroxy-4,5,6-trimethylheptan-2-ylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CC(=C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C)C(C)C(C)(C)O |
| SMILES (Isomeric) | C[C@H](C/C(=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C)[C@H](C)C(C)(C)O |
| InChI | InChI=1S/C29H48O2/c1-18(20(3)27(4,5)31)16-19(2)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,6)26(23)13-15-29(24,25)7/h8,18,20,22-23,25-26,30-31H,9-17H2,1-7H3/b24-19+/t18-,20+,22+,23+,25+,26+,28+,29-/m1/s1 |
| InChI Key | KFFSVXGFRJRKRR-NSUZGPIOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 153444-87-2 |
| (3S,8R,9S,10R,13S,14S,17E)-17-[(4R,5S)-6-hydroxy-4,5,6-trimethylheptan-2-ylidene]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol |
| 23,24-Dimethylcholesta-5,17(20)-diene-3,25-diol |
| Ergosta-5,17(20)-diene-3,25-diol, 23-methyl-, (3beta,17E,23R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6332 | 63.32% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5918 | 59.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7832 | 78.32% |
| P-glycoprotein inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein substrate | + | 0.7092 | 70.92% |
| CYP3A4 substrate | + | 0.6796 | 67.96% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8517 | 85.17% |
| CYP2C9 inhibition | - | 0.9270 | 92.70% |
| CYP2C19 inhibition | - | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.8907 | 89.07% |
| CYP2C8 inhibition | + | 0.6156 | 61.56% |
| CYP inhibitory promiscuity | - | 0.5193 | 51.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5928 | 59.28% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | + | 0.5398 | 53.98% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4127 | 41.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5137 | 51.37% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7973 | 79.73% |
| Acute Oral Toxicity (c) | III | 0.6859 | 68.59% |
| Estrogen receptor binding | + | 0.8459 | 84.59% |
| Androgen receptor binding | + | 0.8232 | 82.32% |
| Thyroid receptor binding | + | 0.7449 | 74.49% |
| Glucocorticoid receptor binding | + | 0.7893 | 78.93% |
| Aromatase binding | + | 0.5433 | 54.33% |
| PPAR gamma | + | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.7667 | 76.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 98.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.89% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.70% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.54% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.40% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.12% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.89% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.33% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.72% | 96.43% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.41% | 99.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3037906 |
| LOTUS | LTS0228235 |
| wikiData | Q105140353 |