3,5,9-Trihydroxyergost-7-en-6-one
| Internal ID | 7f8ba9c2-0c96-4260-b948-5e9a88d16d4c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3(C2=CC(=O)C4(C3(CCC(C4)O)C)O)O)C |
| InChI | InChI=1S/C28H46O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28(32)16-20(29)11-12-26(28,6)27(23,31)14-13-25(21,22)5/h15,17-22,29,31-32H,7-14,16H2,1-6H3 |
| InChI Key | WNCDXWLLIJDSNA-UHFFFAOYSA-N |
| Popularity | 4 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 | 5.30 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:178536 |
| 3,5,9-Trihydroxy-24-methylcholest-7-en-6-one |
| 17-(5,6-dimethylheptan-2-yl)-3,5,9-trihydroxy-10,13-dimethyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7494 | 74.94% |
| OATP2B1 inhibitior | - | 0.7169 | 71.69% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8849 | 88.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | + | 0.8503 | 85.03% |
| P-glycoprotein inhibitior | - | 0.6606 | 66.06% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8871 | 88.71% |
| CYP3A4 inhibition | - | 0.8424 | 84.24% |
| CYP2C9 inhibition | - | 0.8474 | 84.74% |
| CYP2C19 inhibition | - | 0.7896 | 78.96% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.9146 | 91.46% |
| CYP2C8 inhibition | - | 0.9003 | 90.03% |
| CYP inhibitory promiscuity | - | 0.8086 | 80.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | + | 0.6604 | 66.04% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5411 | 54.11% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5978 | 59.78% |
| skin sensitisation | - | 0.7768 | 77.68% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6911 | 69.11% |
| Acute Oral Toxicity (c) | I | 0.6268 | 62.68% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | + | 0.8017 | 80.17% |
| Thyroid receptor binding | + | 0.7142 | 71.42% |
| Glucocorticoid receptor binding | + | 0.8167 | 81.67% |
| Aromatase binding | + | 0.6098 | 60.98% |
| PPAR gamma | - | 0.5346 | 53.46% |
| Honey bee toxicity | - | 0.8512 | 85.12% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 96.62% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.09% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.17% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.44% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.81% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.95% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.70% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.55% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.35% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.25% | 93.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.80% | 96.43% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.83% | 92.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.40% | 95.89% |
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 | 85276490 |
| LOTUS | LTS0174104 |
| wikiData | Q105308984 |