(22E, 24R)-23-methylergosta-7, 22-diene-3beta, 5alpha, 6beta-triol
| Internal ID | 47f052d5-cbe7-461f-9155-86e6eb9411ed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+/t19-,20-,21+,23-,24+,25+,26-,27-,28-,29+/m1/s1 |
| InChI Key | CZRJCGNHTAJYEV-JFEPHHBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (22E)-23-Methyl-5alpha-ergosta-7,22-diene-3beta,5,6beta-triol |
| CHEBI:199300 |
| DTXSID001189201 |
| 243449-54-9 |
| Ergosta-7,22-diene-3,5,6-triol, 23-methyl-, (3I(2),5I+/-,6I(2),22E)- |
| (3S,5R,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.4949 | 49.49% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6139 | 61.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8004 | 80.04% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7685 | 76.85% |
| P-glycoprotein inhibitior | - | 0.6468 | 64.68% |
| P-glycoprotein substrate | - | 0.5100 | 51.00% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.9227 | 92.27% |
| CYP2C9 inhibition | - | 0.8201 | 82.01% |
| CYP2C19 inhibition | - | 0.7174 | 71.74% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.8633 | 86.33% |
| CYP2C8 inhibition | - | 0.6622 | 66.22% |
| CYP inhibitory promiscuity | - | 0.8432 | 84.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5569 | 55.69% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9591 | 95.91% |
| Skin irritation | + | 0.5538 | 55.38% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.6632 | 66.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4435 | 44.35% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5092 | 50.92% |
| skin sensitisation | - | 0.7004 | 70.04% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7595 | 75.95% |
| Acute Oral Toxicity (c) | I | 0.5626 | 56.26% |
| Estrogen receptor binding | + | 0.8311 | 83.11% |
| Androgen receptor binding | + | 0.6713 | 67.13% |
| Thyroid receptor binding | + | 0.6605 | 66.05% |
| Glucocorticoid receptor binding | + | 0.7277 | 72.77% |
| Aromatase binding | + | 0.5833 | 58.33% |
| PPAR gamma | + | 0.5387 | 53.87% |
| Honey bee toxicity | - | 0.7579 | 75.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.47% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.27% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.86% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.78% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.70% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.82% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.08% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.70% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.46% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.25% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.47% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
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 | 10623178 |
| LOTUS | LTS0056865 |
| wikiData | Q75065208 |