1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
| Internal ID | 16b96bb9-7103-4d05-94c1-03d1931f48ea |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/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/h8,15-16,18,20-26,30-32H,3,6-7,9-14H2,1-2,4-5H3 |
| InChI Key | FPDZDIORVXAIFR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/44859440-85d8-11ee-8587-8965a44b9736.jpg "2D Structure of 1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.7036 | 70.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5741 | 57.41% |
| OATP2B1 inhibitior | - | 0.7168 | 71.68% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.8088 | 80.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8446 | 84.46% |
| P-glycoprotein inhibitior | - | 0.5841 | 58.41% |
| P-glycoprotein substrate | + | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.7083 | 70.83% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.7743 | 77.43% |
| CYP2C9 inhibition | - | 0.8783 | 87.83% |
| CYP2C19 inhibition | - | 0.8872 | 88.72% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.8727 | 87.27% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.7504 | 75.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6612 | 66.12% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | + | 0.6523 | 65.23% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7159 | 71.59% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7411 | 74.11% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7157 | 71.57% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5878 | 58.78% |
| Acute Oral Toxicity (c) | I | 0.8268 | 82.68% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5388 | 53.88% |
| Honey bee toxicity | - | 0.6816 | 68.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.35% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.83% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.42% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.71% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.96% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.85% | 92.51% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.55% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.74% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.06% | 96.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.64% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.09% | 100.00% |
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 | 73999891 |
| LOTUS | LTS0246414 |
| wikiData | Q104999112 |