5alpha-Stigmast-9(11)-en-3beta-ol
| Internal ID | e715b811-d21c-47dd-b74e-18a154bfe8f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CC=C3C2CCC4C3(CCC(C4)O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C |
| InChI | InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h15,19-26,30H,7-14,16-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,28+,29-/m1/s1 |
| InChI Key | VBAXUHSGNVJSAG-RJCKYEDGSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| Stigmast-9(11)-en-3-ol # |
| VBAXUHSGNVJSAG-RJCKYEDGSA-N |
| 5.alpha.-Stigmast-9(11)-en-3.beta.-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6345 | 63.45% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 0.5900 | 59.00% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6256 | 62.56% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6248 | 62.48% |
| CYP3A4 substrate | + | 0.6653 | 66.53% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | + | 0.4547 | 45.47% |
| CYP inhibitory promiscuity | + | 0.5816 | 58.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | + | 0.5848 | 58.48% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5659 | 56.59% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | + | 0.5663 | 56.63% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7835 | 78.35% |
| Acute Oral Toxicity (c) | III | 0.7147 | 71.47% |
| Estrogen receptor binding | + | 0.8026 | 80.26% |
| Androgen receptor binding | + | 0.7619 | 76.19% |
| Thyroid receptor binding | + | 0.6563 | 65.63% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.8361 | 83.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 96.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.70% | 90.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.95% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.06% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.03% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.81% | 97.79% |
| CHEMBL240 | Q12809 | HERG | 86.92% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.51% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.61% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.56% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.40% | 95.88% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.74% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.21% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.89% | 94.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.12% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15596404 |
| LOTUS | LTS0185573 |
| wikiData | Q105283129 |