13-(hydroxymethyl)-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-1,3,11-triol
| Internal ID | 1ad170b3-8c4d-468f-b338-343a1e8a341b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 13-(hydroxymethyl)-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-1,3,11-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O4/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,3,6-7,9-15H2,1-2,4-5H3 |
| InChI Key | IDTMHOFYBYHYCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O4 |
| Molecular Weight | 446.70 g/mol |
| Exact Mass | 446.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 13-(hydroxymethyl)-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-1,3,11-triol](https://plantaedb.com/storage/docs/compounds/2023/11/28faef90-8436-11ee-a9db-3df280cf215e.jpg "2D Structure of 13-(hydroxymethyl)-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-1,3,11-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.6675 | 66.75% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5253 | 52.53% |
| OATP2B1 inhibitior | - | 0.5815 | 58.15% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.8658 | 86.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6309 | 63.09% |
| BSEP inhibitior | + | 0.6269 | 62.69% |
| P-glycoprotein inhibitior | - | 0.6121 | 61.21% |
| P-glycoprotein substrate | + | 0.6771 | 67.71% |
| CYP3A4 substrate | + | 0.6933 | 69.33% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.9015 | 90.15% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.9129 | 91.29% |
| CYP2C8 inhibition | + | 0.5306 | 53.06% |
| CYP inhibitory promiscuity | - | 0.7787 | 77.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.5316 | 53.16% |
| Skin corrosion | - | 0.9490 | 94.90% |
| Ames mutagenesis | - | 0.7459 | 74.59% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7514 | 75.14% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6136 | 61.36% |
| Acute Oral Toxicity (c) | III | 0.5013 | 50.13% |
| Estrogen receptor binding | + | 0.7704 | 77.04% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | + | 0.5547 | 55.47% |
| PPAR gamma | + | 0.5303 | 53.03% |
| Honey bee toxicity | - | 0.6942 | 69.42% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 98.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.97% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.79% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.59% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.46% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 86.59% | 87.16% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.13% | 93.56% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.04% | 98.46% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.17% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.70% | 97.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.36% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.30% | 86.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.12% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73804605 |
| LOTUS | LTS0174906 |
| wikiData | Q105111517 |