12-Deacetyl-23-Acetoxy-20-Methyl-12-Epi-Scalaradial
| Internal ID | 915dcb6e-4ba1-4972-8759-fb931b81f13a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O5/c1-17(30)19-8-9-22-26(5)13-10-21-25(3,4)11-7-12-28(21,16-33-18(2)31)23(26)14-24(32)27(22,6)20(19)15-29/h8,15,20-24,32H,7,9-14,16H2,1-6H3/t20-,21-,22-,23-,24+,26-,27+,28+/m0/s1 |
| InChI Key | IEEOZJLECXJYTE-WQSMWVCRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL498448 |
| [(4aR,4bS,6R,6aS,7R,10aS,10bR,12aS)-8-acetyl-7-formyl-6-hydroxy-1,1,6a,10b-tetramethyl-2,3,4,4b,5,6,7,10,10a,11,12,12a-dodecahydrochrysen-4a-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | - | 0.5493 | 54.93% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9001 | 90.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8579 | 85.79% |
| OATP1B3 inhibitior | + | 0.8984 | 89.84% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | + | 0.5880 | 58.80% |
| P-glycoprotein substrate | - | 0.6208 | 62.08% |
| CYP3A4 substrate | + | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8966 | 89.66% |
| CYP3A4 inhibition | - | 0.7343 | 73.43% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.9006 | 90.06% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | - | 0.8641 | 86.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6879 | 68.79% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | + | 0.5705 | 57.05% |
| Skin corrosion | - | 0.9758 | 97.58% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6537 | 65.37% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5827 | 58.27% |
| skin sensitisation | - | 0.7145 | 71.45% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8371 | 83.71% |
| Acute Oral Toxicity (c) | III | 0.8609 | 86.09% |
| Estrogen receptor binding | + | 0.8792 | 87.92% |
| Androgen receptor binding | + | 0.6039 | 60.39% |
| Thyroid receptor binding | + | 0.5806 | 58.06% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.7207 | 72.07% |
| PPAR gamma | + | 0.6092 | 60.92% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.11% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.70% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.64% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.04% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.44% | 97.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.28% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.38% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.86% | 93.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.66% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.48% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.18% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21603479 |
| LOTUS | LTS0146789 |
| wikiData | Q105111730 |