17-(2-Hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | e1db467c-9909-41c7-ad95-1de1059ea6c0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(2-hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/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/h10-11,13-14,16,18-19,22-25,29,31H,6-9,12,15,17H2,1-5H3 |
| InChI Key | GNWJAPYCBGRHLA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(2-Hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4fea2a10-86ac-11ee-bcfb-0d880788071e.jpg "2D Structure of 17-(2-Hydroxy-5,6-dimethylhept-3-en-2-yl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.6032 | 60.32% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8508 | 85.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8525 | 85.25% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6130 | 61.30% |
| BSEP inhibitior | + | 0.8762 | 87.62% |
| P-glycoprotein inhibitior | - | 0.5177 | 51.77% |
| P-glycoprotein substrate | - | 0.6964 | 69.64% |
| CYP3A4 substrate | + | 0.7348 | 73.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9061 | 90.61% |
| CYP3A4 inhibition | - | 0.8761 | 87.61% |
| CYP2C9 inhibition | - | 0.6761 | 67.61% |
| CYP2C19 inhibition | - | 0.7801 | 78.01% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.7787 | 77.87% |
| CYP2C8 inhibition | + | 0.6405 | 64.05% |
| CYP inhibitory promiscuity | - | 0.5170 | 51.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9746 | 97.46% |
| Skin irritation | - | 0.6078 | 60.78% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7659 | 76.59% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6839 | 68.39% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6640 | 66.40% |
| skin sensitisation | - | 0.6723 | 67.23% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8537 | 85.37% |
| Acute Oral Toxicity (c) | III | 0.7123 | 71.23% |
| Estrogen receptor binding | + | 0.9123 | 91.23% |
| Androgen receptor binding | + | 0.8431 | 84.31% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.5504 | 55.04% |
| Honey bee toxicity | - | 0.7925 | 79.25% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 98.57% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.74% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.65% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.54% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.54% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.85% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.32% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.09% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.99% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.55% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.08% | 94.45% |
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 | 74000050 |
| LOTUS | LTS0006555 |
| wikiData | Q105013400 |