(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
| Internal ID | c5aefa0c-8dbe-4b10-8529-1d4d5da5523f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O4/c1-16(2)17(3)6-7-18(4)22-10-11-23-21-9-8-19-12-20(30)13-25(32)27(19,5)26(21)24(31)14-28(22,23)15-29/h8,16-18,20-26,29-32H,6-7,9-15H2,1-5H3/t17-,18+,20+,21-,22+,23-,24+,25-,26+,27+,28-/m0/s1 |
| InChI Key | IGCWUTPKIZYENF-UCAWZLPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O4 |
| Molecular Weight | 448.70 g/mol |
| Exact Mass | 448.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2606ffc0-822a-11ee-bc4a-91503e845323.jpg "2D Structure of (1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.6474 | 64.74% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5985 | 59.85% |
| OATP2B1 inhibitior | - | 0.5828 | 58.28% |
| OATP1B1 inhibitior | + | 0.8653 | 86.53% |
| OATP1B3 inhibitior | + | 0.8907 | 89.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6121 | 61.21% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6206 | 62.06% |
| P-glycoprotein substrate | + | 0.6833 | 68.33% |
| CYP3A4 substrate | + | 0.6882 | 68.82% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8911 | 89.11% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9168 | 91.68% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.9163 | 91.63% |
| CYP2C8 inhibition | - | 0.5959 | 59.59% |
| CYP inhibitory promiscuity | - | 0.7599 | 75.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7019 | 70.19% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9575 | 95.75% |
| Skin irritation | - | 0.5253 | 52.53% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.7059 | 70.59% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6498 | 64.98% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6215 | 62.15% |
| Acute Oral Toxicity (c) | III | 0.6096 | 60.96% |
| Estrogen receptor binding | + | 0.7664 | 76.64% |
| Androgen receptor binding | + | 0.7897 | 78.97% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6385 | 63.85% |
| Aromatase binding | + | 0.5421 | 54.21% |
| PPAR gamma | - | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.7367 | 73.67% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 98.51% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.90% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.41% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.58% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.48% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.28% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.98% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.05% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.11% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.66% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.53% | 89.00% |
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 | 11316838 |
| LOTUS | LTS0060327 |
| wikiData | Q105112535 |