(5S,8R,9S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 3a6f5562-8cba-445a-a8d3-bf167daa8429 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (5S,8R,9S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-21,23-26H,9-17H2,1-6H3/b8-7+/t19-,20-,21-,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | NFXOUCCTSGUSAN-YGNFJRHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 7.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (5S,8R,9S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4f17de60-85ca-11ee-a7b9-ed8a2c645673.jpg "2D Structure of (5S,8R,9S,10S,13R,14S,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4957 | 49.57% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.8700 | 87.00% |
| OATP1B3 inhibitior | + | 0.9663 | 96.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6769 | 67.69% |
| P-glycoprotein inhibitior | + | 0.6050 | 60.50% |
| P-glycoprotein substrate | - | 0.7213 | 72.13% |
| CYP3A4 substrate | + | 0.7009 | 70.09% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8032 | 80.32% |
| CYP3A4 inhibition | - | 0.8997 | 89.97% |
| CYP2C9 inhibition | - | 0.8862 | 88.62% |
| CYP2C19 inhibition | - | 0.6800 | 68.00% |
| CYP2D6 inhibition | - | 0.9710 | 97.10% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | - | 0.8072 | 80.72% |
| CYP inhibitory promiscuity | - | 0.8723 | 87.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5427 | 54.27% |
| Eye corrosion | - | 0.9658 | 96.58% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | + | 0.6919 | 69.19% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4690 | 46.90% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6766 | 67.66% |
| skin sensitisation | + | 0.8839 | 88.39% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8151 | 81.51% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.8465 | 84.65% |
| Androgen receptor binding | + | 0.7869 | 78.69% |
| Thyroid receptor binding | + | 0.6610 | 66.10% |
| Glucocorticoid receptor binding | + | 0.7281 | 72.81% |
| Aromatase binding | - | 0.5149 | 51.49% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.6862 | 68.62% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.50% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.56% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.46% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.81% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.59% | 97.14% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 86.08% | 88.81% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.42% | 85.11% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.86% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.74% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.76% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.59% | 90.71% |
| CHEMBL204 | P00734 | Thrombin | 80.21% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.09% | 96.43% |
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 | 163195205 |
| LOTUS | LTS0226179 |
| wikiData | Q105178745 |