Psathergosterol C
| Internal ID | 1d78ef76-dfc8-4deb-a250-e7db1bbcf8c7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3R,5R,9R,10R,13S,14R,16S,17R)-3,16-dihydroxy-17-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(CCC(C)C(C)(C)O)C1C(CC2C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O |
| SMILES (Isomeric) | C[C@H](CC[C@H](C)C(C)(C)O)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O |
| InChI | InChI=1S/C28H46O4/c1-16(7-8-17(2)26(3,4)32)25-24(31)15-21-19-14-23(30)22-13-18(29)9-11-27(22,5)20(19)10-12-28(21,25)6/h14,16-18,20-22,24-25,29,31-32H,7-13,15H2,1-6H3/t16-,17+,18-,20+,21+,22+,24+,25+,27-,28+/m1/s1 |
| InChI Key | GQEOTKBKSSXCLY-AKDSGGHOSA-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) | 77.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5159 | 51.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8169 | 81.69% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8585 | 85.85% |
| P-glycoprotein inhibitior | - | 0.5900 | 59.00% |
| P-glycoprotein substrate | - | 0.5119 | 51.19% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9353 | 93.53% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.8058 | 80.58% |
| CYP inhibitory promiscuity | - | 0.7589 | 75.89% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | + | 0.6750 | 67.50% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4335 | 43.35% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6696 | 66.96% |
| skin sensitisation | - | 0.6285 | 62.85% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7635 | 76.35% |
| Acute Oral Toxicity (c) | III | 0.7094 | 70.94% |
| Estrogen receptor binding | + | 0.8445 | 84.45% |
| Androgen receptor binding | + | 0.5354 | 53.54% |
| Thyroid receptor binding | + | 0.7148 | 71.48% |
| Glucocorticoid receptor binding | + | 0.7812 | 78.12% |
| Aromatase binding | + | 0.6119 | 61.19% |
| PPAR gamma | - | 0.5302 | 53.02% |
| Honey bee toxicity | - | 0.8162 | 81.62% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 98.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.16% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.97% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.31% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.63% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.18% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.04% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.09% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.19% | 97.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.02% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.29% | 97.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.20% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.44% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.14% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.14% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683459 |
| LOTUS | LTS0066511 |
| wikiData | Q105015335 |