13-(Hydroxymethyl)-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 40e32dbd-8caf-41d3-b348-c5936d1772b4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 13-(hydroxymethyl)-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-18(2)19(3)10-14-27(5,31)25-9-8-24-22-7-6-20-16-21(30)11-13-26(20,4)23(22)12-15-28(24,25)17-29/h11,13,18,20,22-25,29,31H,3,6-10,12,14-17H2,1-2,4-5H3 |
| InChI Key | ISEDDLPOGAUMQV-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) | 57.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 13-(Hydroxymethyl)-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f7ebd120-8175-11ee-931d-037dbd856fdf.jpg "2D Structure of 13-(Hydroxymethyl)-17-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-10-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6603 | 66.03% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8349 | 83.49% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6732 | 67.32% |
| BSEP inhibitior | + | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | - | 0.5604 | 56.04% |
| P-glycoprotein substrate | - | 0.5564 | 55.64% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.7479 | 74.79% |
| CYP2C9 inhibition | - | 0.8416 | 84.16% |
| CYP2C19 inhibition | - | 0.9292 | 92.92% |
| CYP2D6 inhibition | - | 0.9357 | 93.57% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | - | 0.5894 | 58.94% |
| CYP inhibitory promiscuity | - | 0.7530 | 75.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6541 | 65.41% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9627 | 96.27% |
| Skin irritation | - | 0.5373 | 53.73% |
| Skin corrosion | - | 0.9637 | 96.37% |
| Ames mutagenesis | - | 0.7948 | 79.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6565 | 65.65% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7296 | 72.96% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8104 | 81.04% |
| Acute Oral Toxicity (c) | III | 0.7354 | 73.54% |
| Estrogen receptor binding | + | 0.9103 | 91.03% |
| Androgen receptor binding | + | 0.7981 | 79.81% |
| Thyroid receptor binding | + | 0.6239 | 62.39% |
| Glucocorticoid receptor binding | + | 0.8404 | 84.04% |
| Aromatase binding | + | 0.6982 | 69.82% |
| PPAR gamma | + | 0.6561 | 65.61% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.45% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.31% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.98% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.70% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.31% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.88% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.07% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.88% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.39% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.15% | 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 | 74399282 |
| LOTUS | LTS0252127 |
| wikiData | Q105119460 |