Zymosterol
| Internal ID | ce37aa9f-1c23-4925-8186-7237cbf26434 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1 |
| InChI Key | CGSJXLIKVBJVRY-XTGBIJOFSA-N |
| Popularity | 131 references in papers |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 128-33-6 |
| 5alpha-Cholesta-8,24-dien-3beta-ol |
| 5-alpha-Cholesta-8,24-dien-3-beta-ol |
| PU2755PT4O |
| CHEMBL4171014 |
| delta8,24-Cholestadien-3beta-ol |
| (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| zymostrol |
| 5.alpha.-Cholesta-8,24-dien-3.beta.-ol |
| Cholesta-8,24-dien-3-ol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7357 | 73.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 0.7342 | 73.42% |
| OATP1B1 inhibitior | + | 0.7657 | 76.57% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9427 | 94.27% |
| P-glycoprotein inhibitior | - | 0.4756 | 47.56% |
| P-glycoprotein substrate | - | 0.6191 | 61.91% |
| CYP3A4 substrate | + | 0.6142 | 61.42% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8640 | 86.40% |
| CYP2C9 inhibition | - | 0.8612 | 86.12% |
| CYP2C19 inhibition | - | 0.7681 | 76.81% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.8111 | 81.11% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9486 | 94.86% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4457 | 44.57% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5019 | 50.19% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6200 | 62.00% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.7628 | 76.28% |
| Thyroid receptor binding | + | 0.7597 | 75.97% |
| Glucocorticoid receptor binding | + | 0.8683 | 86.83% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.8035 | 80.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1741186 | P51449 | Nuclear receptor ROR-gamma |
110 nM |
EC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.92% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.44% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.08% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.18% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.91% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.50% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.87% | 96.38% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.53% | 95.88% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.58% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.48% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.90% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.21% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.96% | 82.69% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.52% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.47% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.47% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.19% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.07% | 92.95% |
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 | 92746 |
| LOTUS | LTS0133631 |
| wikiData | Q3576424 |