(14alpha,22e)-14-Hydroxyergosta-7,22-diene-3,6-dione
| Internal ID | bffe3eb4-c511-4b7b-bee2-31f01aa5e762 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-14-hydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(=O)C4)C)C)O |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)C4[C@@]3(CCC(=O)C4)C)C)O |
| InChI | InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)21-11-14-28(31)23-16-25(30)24-15-20(29)9-12-26(24,5)22(23)10-13-27(21,28)6/h7-8,16-19,21-22,24,31H,9-15H2,1-6H3/b8-7+/t18-,19+,21+,22-,24?,26+,27+,28+/m0/s1 |
| InChI Key | YVONXZZGYWHPNV-CYHKETEUSA-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) | 54.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5944 | 59.44% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8598 | 85.98% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9226 | 92.26% |
| P-glycoprotein inhibitior | - | 0.4881 | 48.81% |
| P-glycoprotein substrate | - | 0.6774 | 67.74% |
| CYP3A4 substrate | + | 0.6452 | 64.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.9579 | 95.79% |
| CYP2C8 inhibition | - | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.8840 | 88.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5339 | 53.39% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | + | 0.6859 | 68.59% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5566 | 55.66% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | III | 0.5841 | 58.41% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | + | 0.7315 | 73.15% |
| Thyroid receptor binding | + | 0.7119 | 71.19% |
| Glucocorticoid receptor binding | + | 0.8248 | 82.48% |
| Aromatase binding | + | 0.6068 | 60.68% |
| PPAR gamma | - | 0.5520 | 55.20% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 96.42% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.73% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.16% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.00% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.79% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.69% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.57% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.68% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.58% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.65% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.37% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.72% | 85.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.16% | 96.47% |
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 | 101103129 |
| LOTUS | LTS0176049 |
| wikiData | Q75064027 |