Alisol N 23-acetate
| Internal ID | 82cb813a-c2bd-430c-8c3f-04d9188eea22 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3/t17-,20+,21+,24+,25+,26+,27-,30+,31+,32+/m1/s1 |
| InChI Key | PGURRWRAZQDMEZ-UZJZKKKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O6 |
| Molecular Weight | 530.70 g/mol |
| Exact Mass | 530.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 96.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | - | 0.7221 | 72.21% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7723 | 77.23% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.8345 | 83.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7175 | 71.75% |
| P-glycoprotein inhibitior | + | 0.6470 | 64.70% |
| P-glycoprotein substrate | - | 0.6104 | 61.04% |
| CYP3A4 substrate | + | 0.6859 | 68.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8540 | 85.40% |
| CYP3A4 inhibition | - | 0.7179 | 71.79% |
| CYP2C9 inhibition | - | 0.7070 | 70.70% |
| CYP2C19 inhibition | - | 0.7972 | 79.72% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.5671 | 56.71% |
| CYP2C8 inhibition | + | 0.5857 | 58.57% |
| CYP inhibitory promiscuity | - | 0.8733 | 87.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | + | 0.5452 | 54.52% |
| Skin corrosion | - | 0.9296 | 92.96% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4763 | 47.63% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8067 | 80.67% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.3738 | 37.38% |
| Estrogen receptor binding | + | 0.6279 | 62.79% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | + | 0.7122 | 71.22% |
| Aromatase binding | + | 0.7206 | 72.06% |
| PPAR gamma | + | 0.5529 | 55.29% |
| Honey bee toxicity | - | 0.7509 | 75.09% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 96.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 96.31% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.45% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.60% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.29% | 93.04% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.11% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.08% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.42% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.25% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.30% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.67% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.63% | 91.19% |
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compound!
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