Leiwansterol A
| Internal ID | dd1d6c0d-3e14-4bfb-be74-30c635c288c5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3R,5S,9R,10R,13S,15R,17S)-17-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-3,9,15-trihydroxy-10,13-dimethyl-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O4/c1-7-19(17(2)3)9-8-18(4)22-16-24(32)25-26-23(31)15-20-14-21(30)10-11-28(20,6)29(26,33)13-12-27(22,25)5/h17-22,24,30,32-33H,7-16H2,1-6H3/t18-,19-,20-,21+,22-,24+,27-,28+,29-/m0/s1 |
| InChI Key | LRZBZOYEXVMHPC-NJWGTVOUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48O4 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.8552 | 85.52% |
| OATP1B3 inhibitior | + | 0.9558 | 95.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7577 | 75.77% |
| P-glycoprotein inhibitior | - | 0.5727 | 57.27% |
| P-glycoprotein substrate | + | 0.6602 | 66.02% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | - | 0.8941 | 89.41% |
| CYP2C19 inhibition | - | 0.8710 | 87.10% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9295 | 92.95% |
| CYP2C8 inhibition | - | 0.7037 | 70.37% |
| CYP inhibitory promiscuity | - | 0.6915 | 69.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | + | 0.6659 | 66.59% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | - | 0.7537 | 75.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7277 | 72.77% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7116 | 71.16% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7039 | 70.39% |
| Acute Oral Toxicity (c) | I | 0.6196 | 61.96% |
| Estrogen receptor binding | + | 0.7913 | 79.13% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | + | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.8146 | 81.46% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.5320 | 53.20% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 98.45% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.55% | 94.45% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.19% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.52% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.78% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.76% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.96% | 95.89% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.80% | 95.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.27% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.73% | 98.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.71% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.97% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.62% | 92.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.81% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.08% | 90.17% |
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 | 139583142 |
| LOTUS | LTS0123301 |
| wikiData | Q75053425 |