Ergost-7,22-dien-3beta,4alpha-diol
| Internal ID | 55fa5167-2586-46e1-8fdb-be9cedad50e7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,10R,13R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4O)O)C)C |
| SMILES (Isomeric) | C[C@H](/C=C/[C@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H]([C@H]4O)O)C)C |
| InChI | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(30)25(29)14-16-28(24,6)23(20)13-15-27(21,22)5/h7-9,17-19,21-26,29-30H,10-16H2,1-6H3/b8-7+/t18-,19+,21?,22?,23?,24?,25-,26-,27+,28+/m0/s1 |
| InChI Key | AUHVNMOANKGXPA-GLXULCFXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.4881 | 48.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9735 | 97.35% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6059 | 60.59% |
| P-glycoprotein inhibitior | - | 0.6087 | 60.87% |
| P-glycoprotein substrate | - | 0.6878 | 68.78% |
| CYP3A4 substrate | + | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7374 | 73.74% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.8837 | 88.37% |
| CYP2C19 inhibition | - | 0.6841 | 68.41% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8385 | 83.85% |
| CYP2C8 inhibition | - | 0.8078 | 80.78% |
| CYP inhibitory promiscuity | - | 0.8025 | 80.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5537 | 55.37% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | + | 0.5664 | 56.64% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7407 | 74.07% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.5695 | 56.95% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7988 | 79.88% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | - | 0.5530 | 55.30% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.7022 | 70.22% |
| Aromatase binding | - | 0.6235 | 62.35% |
| PPAR gamma | - | 0.5353 | 53.53% |
| Honey bee toxicity | - | 0.8243 | 82.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 | 97.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.72% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.53% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.09% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.90% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.82% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.64% | 88.81% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.02% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
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 | 139591358 |
| LOTUS | LTS0139199 |
| wikiData | Q104918921 |