Stigmastanol ferulate
| Internal ID | d58ab744-793c-45db-923c-1d1155bbb550 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5S,10S,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,17-18,23,25-26,28-34,40H,8-9,12-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29+,30+,31?,32-,33?,34?,38+,39-/m1/s1 |
| InChI Key | RAKOKKNCCBUUMP-OCZIXQBLSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C39H60O4 |
| Molecular Weight | 592.90 g/mol |
| Exact Mass | 592.44916039 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 10.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| Sitostanol ferulate |
| Feruloyldihydro-b-sitosterol |
| Feruloyldihydro-beta-sitosterol |
| SCHEMBL30167074 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | - | 0.8015 | 80.15% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6954 | 69.54% |
| OATP2B1 inhibitior | - | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.8231 | 82.31% |
| OATP1B3 inhibitior | + | 0.8935 | 89.35% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9727 | 97.27% |
| P-glycoprotein inhibitior | + | 0.7708 | 77.08% |
| P-glycoprotein substrate | + | 0.5764 | 57.64% |
| CYP3A4 substrate | + | 0.7373 | 73.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8548 | 85.48% |
| CYP3A4 inhibition | - | 0.5815 | 58.15% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.7230 | 72.30% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.7531 | 75.31% |
| CYP2C8 inhibition | + | 0.6790 | 67.90% |
| CYP inhibitory promiscuity | - | 0.7464 | 74.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8820 | 88.20% |
| Carcinogenicity (trinary) | Non-required | 0.6435 | 64.35% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7031 | 70.31% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3788 | 37.88% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9799 | 97.99% |
| Acute Oral Toxicity (c) | IV | 0.4961 | 49.61% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.8281 | 82.81% |
| Thyroid receptor binding | - | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.6889 | 68.89% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.7108 | 71.08% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.39% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.35% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 95.24% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.63% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.71% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.68% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.31% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.30% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.30% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.13% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.44% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.01% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.98% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.62% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.18% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.02% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.66% | 85.31% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.51% | 93.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.42% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.35% | 96.95% |
| PubChem | 131753037 |
| LOTUS | LTS0029467 |
| wikiData | Q104392048 |