11-Deoxyalisol B 23-acetate
| Internal ID | e1410020-a72f-4a43-896d-8f97ad1629c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1 |
| InChI Key | QPZAADXWHDZNFP-PVDPLZRQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6272 | 62.72% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.8466 | 84.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8097 | 80.97% |
| P-glycoprotein inhibitior | + | 0.7165 | 71.65% |
| P-glycoprotein substrate | - | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8585 | 85.85% |
| CYP3A4 inhibition | - | 0.7803 | 78.03% |
| CYP2C9 inhibition | - | 0.7337 | 73.37% |
| CYP2C19 inhibition | - | 0.8023 | 80.23% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.7389 | 73.89% |
| CYP2C8 inhibition | + | 0.5424 | 54.24% |
| CYP inhibitory promiscuity | - | 0.7920 | 79.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | + | 0.4914 | 49.14% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3897 | 38.97% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.8625 | 86.25% |
| skin sensitisation | - | 0.7437 | 74.37% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6049 | 60.49% |
| Acute Oral Toxicity (c) | III | 0.5272 | 52.72% |
| Estrogen receptor binding | + | 0.7260 | 72.60% |
| Androgen receptor binding | + | 0.7248 | 72.48% |
| Thyroid receptor binding | + | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | + | 0.7877 | 78.77% |
| Aromatase binding | + | 0.7378 | 73.78% |
| PPAR gamma | + | 0.6346 | 63.46% |
| Honey bee toxicity | - | 0.7876 | 78.76% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 96.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.48% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.54% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.73% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.58% | 96.61% |
| CHEMBL204 | P00734 | Thrombin | 85.78% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.86% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.30% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.88% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.93% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.32% | 92.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.83% | 92.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.77% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.43% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.25% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.87% | 100.00% |
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