2-Deoxy-11-epi-12-acetyl-3 alpha-hydroxysambucoin
| Internal ID | 2ac20dba-d8e3-43ec-9505-7b4072760b21 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [(2R,3aS,5aR,9aR,9bR)-2-hydroxy-7,9a,9b-trimethyl-2,3,4,5a,8,9-hexahydro-1H-cyclopenta[c]chromen-3a-yl] acetate |
| SMILES (Canonical) | CC1=CC2C(CC1)(C3(CC(CC3(CO2)OC(=O)C)O)C)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H](C[C@]3(CO2)OC(=O)C)O)C)C |
| InChI | InChI=1S/C17H26O4/c1-11-5-6-15(3)14(7-11)20-10-17(21-12(2)18)9-13(19)8-16(15,17)4/h7,13-14,19H,5-6,8-10H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1 |
| InChI Key | JOSWSHMILLNSHR-NQNKBUKLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-deoxy-11-epi-12-acetyl-3 alpha-hydroxysambucoin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9726 | 97.26% |
| Caco-2 | + | 0.8576 | 85.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7493 | 74.93% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5263 | 52.63% |
| P-glycoprotein inhibitior | - | 0.8084 | 80.84% |
| P-glycoprotein substrate | - | 0.7930 | 79.30% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8393 | 83.93% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.9105 | 91.05% |
| CYP2C19 inhibition | - | 0.8848 | 88.48% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.5782 | 57.82% |
| CYP2C8 inhibition | - | 0.6072 | 60.72% |
| CYP inhibitory promiscuity | - | 0.9348 | 93.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6209 | 62.09% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8581 | 85.81% |
| Skin irritation | + | 0.6558 | 65.58% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5207 | 52.07% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6032 | 60.32% |
| Acute Oral Toxicity (c) | III | 0.3296 | 32.96% |
| Estrogen receptor binding | + | 0.7013 | 70.13% |
| Androgen receptor binding | + | 0.6572 | 65.72% |
| Thyroid receptor binding | + | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | + | 0.6303 | 63.03% |
| Aromatase binding | + | 0.5709 | 57.09% |
| PPAR gamma | - | 0.6174 | 61.74% |
| Honey bee toxicity | - | 0.7142 | 71.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9634 | 96.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.96% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.93% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.67% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.65% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 80.50% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584425 |
| LOTUS | LTS0274899 |
| wikiData | Q77499667 |