12-O-deacetyl-12-epi-19-O-methylscalarin
| Internal ID | a6596ba1-80f5-420a-8f76-8502b05af5f8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-hydroxy-1-methoxy-5b,8,8,11a,13a-pentamethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(C4(C3CC=C5C4C(OC5=O)OC)C)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5=O)OC)C)O)C)(C)C |
| InChI | InChI=1S/C26H40O4/c1-23(2)11-7-12-24(3)16(23)10-13-25(4)17-9-8-15-20(22(29-6)30-21(15)28)26(17,5)19(27)14-18(24)25/h8,16-20,22,27H,7,9-14H2,1-6H3/t16-,17-,18+,19+,20+,22+,24-,25-,26+/m0/s1 |
| InChI Key | SZCOSHPHASAUBT-WCGKCGFQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| BDBM50226461 |
| 12-O-deacetyl-12-epi-19-O-methylscalarin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.5284 | 52.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.7939 | 79.39% |
| P-glycoprotein inhibitior | - | 0.6275 | 62.75% |
| P-glycoprotein substrate | - | 0.8177 | 81.77% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.5815 | 58.15% |
| CYP2C9 inhibition | - | 0.7573 | 75.73% |
| CYP2C19 inhibition | - | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.5338 | 53.38% |
| CYP2C8 inhibition | - | 0.5691 | 56.91% |
| CYP inhibitory promiscuity | - | 0.8645 | 86.45% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5231 | 52.31% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9223 | 92.23% |
| Skin irritation | + | 0.5554 | 55.54% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.7987 | 79.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6413 | 64.13% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7958 | 79.58% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | I | 0.4354 | 43.54% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.6423 | 64.23% |
| Thyroid receptor binding | + | 0.6542 | 65.42% |
| Glucocorticoid receptor binding | + | 0.8353 | 83.53% |
| Aromatase binding | + | 0.7462 | 74.62% |
| PPAR gamma | + | 0.6365 | 63.65% |
| Honey bee toxicity | - | 0.7773 | 77.73% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 96.82% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.64% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.94% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.52% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.88% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.72% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.91% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.51% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.67% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24178772 |
| LOTUS | LTS0266434 |
| wikiData | Q105263997 |