4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol
| Internal ID | e1cb9d24-72d5-4b1e-9489-99ca059a7215 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CCC=C(C)C)C1CC=C2C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CCC=C(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C |
| InChI | InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 |
| InChI Key | LFQXEZVYNCBVDO-PBJLWWPKSA-N |
| Popularity | 70 references in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 8.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 64284-64-6 |
| 4,4-Dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol |
| 4,4-Dimethylcholesta-8,14,24-trienol |
| 4,4-Dimechol-8,14,24-trienol |
| 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3-ol |
| (3beta,5alpha)-4,4-Dimethylcholesta-8,14,24-trien-3-ol |
| CHEBI:17813 |
| (3S,5R,10S,13R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| 4,4-dimethylcholesta-8,11,24-trienol |
| 4,4-dimethyl-cholesta-8,14,24-trienol |
| 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 | + | 0.7126 | 71.26% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4911 | 49.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9592 | 95.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | + | 0.6256 | 62.56% |
| P-glycoprotein substrate | - | 0.7177 | 71.77% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7337 | 73.37% |
| 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 | - | 0.7432 | 74.32% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | + | 0.6308 | 63.08% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7222 | 72.22% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | + | 0.5785 | 57.85% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7930 | 79.30% |
| Acute Oral Toxicity (c) | III | 0.8086 | 80.86% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6424 | 64.24% |
| Thyroid receptor binding | + | 0.8129 | 81.29% |
| Glucocorticoid receptor binding | + | 0.8636 | 86.36% |
| Aromatase binding | + | 0.6543 | 65.43% |
| PPAR gamma | + | 0.6558 | 65.58% |
| Honey bee toxicity | - | 0.8055 | 80.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.93% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.10% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.22% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.99% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.35% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.08% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.48% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.33% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.53% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.98% | 97.50% |
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 | 443212 |
| LOTUS | LTS0097900 |
| wikiData | Q27102638 |