10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | 2a0a5d6d-00ed-4ba2-9bb4-0bd7d44236b9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h6-7,15,17,19,21-26,29-31H,3,8-14,16H2,1-2,4-5H3 |
| InChI Key | RGXILLPTQFRUJD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/65b37b60-8600-11ee-be73-d13a5c63fdcb.jpg "2D Structure of 10-(hydroxymethyl)-13-methyl-17-(6-methyl-5-methylidenehept-3-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.6487 | 64.87% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6179 | 61.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7873 | 78.73% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5676 | 56.76% |
| BSEP inhibitior | + | 0.7922 | 79.22% |
| P-glycoprotein inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein substrate | + | 0.5112 | 51.12% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.8083 | 80.83% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9203 | 92.03% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.9362 | 93.62% |
| CYP2C8 inhibition | + | 0.5537 | 55.37% |
| CYP inhibitory promiscuity | - | 0.6852 | 68.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | - | 0.5738 | 57.38% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.6827 | 68.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7859 | 78.59% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5126 | 51.26% |
| skin sensitisation | - | 0.7400 | 74.00% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4579 | 45.79% |
| Acute Oral Toxicity (c) | III | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.8371 | 83.71% |
| Androgen receptor binding | + | 0.7255 | 72.55% |
| Thyroid receptor binding | + | 0.6398 | 63.98% |
| Glucocorticoid receptor binding | + | 0.7464 | 74.64% |
| Aromatase binding | + | 0.5745 | 57.45% |
| PPAR gamma | + | 0.5770 | 57.70% |
| Honey bee toxicity | - | 0.7086 | 70.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.08% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.96% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.17% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.89% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.54% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.54% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.56% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.31% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.13% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.82% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.23% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73321819 |
| LOTUS | LTS0252794 |
| wikiData | Q105236134 |