Ergosta-5,24(28)-dien-3beta-ol
| Internal ID | cabc8cce-f078-4ef6-89c2-7a63a8706e84 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C |
| InChI | InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3 |
| InChI Key | INDVLXYUCBVVKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H46O |
| Molecular Weight | 398.70 g/mol |
| Exact Mass | 398.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Cholesterol, 24-methylene- |
| 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| 474-63-5 |
| Ergosta-5,24(28)-dien-3-ol |
| NSC-232664 |
| Ergosta-5,24(28)-dien-3.beta.-ol |
| Ergosta-5, (3.beta.)- |
| DTXSID80963826 |
| NSC232664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5519 | 55.19% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4567 | 45.67% |
| OATP2B1 inhibitior | - | 0.5894 | 58.94% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.8121 | 81.21% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7744 | 77.44% |
| P-glycoprotein inhibitior | - | 0.5086 | 50.86% |
| P-glycoprotein substrate | + | 0.7601 | 76.01% |
| CYP3A4 substrate | + | 0.7309 | 73.09% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8417 | 84.17% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9282 | 92.82% |
| CYP2C8 inhibition | + | 0.4916 | 49.16% |
| CYP inhibitory promiscuity | - | 0.7021 | 70.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6136 | 61.36% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7056 | 70.56% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6077 | 60.77% |
| skin sensitisation | + | 0.6283 | 62.83% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8219 | 82.19% |
| Acute Oral Toxicity (c) | I | 0.7707 | 77.07% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.7906 | 79.06% |
| Thyroid receptor binding | + | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | - | 0.5301 | 53.01% |
| PPAR gamma | + | 0.5734 | 57.34% |
| Honey bee toxicity | - | 0.7365 | 73.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.09% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.98% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.84% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.62% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.25% | 89.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.64% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.82% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.73% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.59% | 98.10% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.12% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.86% | 93.04% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.59% | 90.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.58% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 314582 |
| LOTUS | LTS0204366 |
| wikiData | Q104168940 |