12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin
| Internal ID | ef3111c8-8db3-49b6-a885-2157f0bf416f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1 |
| InChI Key | BIJAKZXAJWXIHK-GLJICWRDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O3 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 12-O-deacetyl-19-O-methyl-12-epi-deoxoscalarin |
| CHEMBL1773759 |
| Q27136533 |
| (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.5853 | 58.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7464 | 74.64% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9008 | 90.08% |
| OATP1B3 inhibitior | + | 0.9780 | 97.80% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8005 | 80.05% |
| P-glycoprotein inhibitior | - | 0.7274 | 72.74% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | + | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7707 | 77.07% |
| CYP3A4 inhibition | - | 0.6363 | 63.63% |
| CYP2C9 inhibition | - | 0.7210 | 72.10% |
| CYP2C19 inhibition | - | 0.7179 | 71.79% |
| CYP2D6 inhibition | - | 0.8859 | 88.59% |
| CYP1A2 inhibition | - | 0.6822 | 68.22% |
| CYP2C8 inhibition | + | 0.5152 | 51.52% |
| CYP inhibitory promiscuity | - | 0.7550 | 75.50% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5492 | 54.92% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9113 | 91.13% |
| Skin irritation | - | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9493 | 94.93% |
| Ames mutagenesis | - | 0.6287 | 62.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7824 | 78.24% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7791 | 77.91% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7933 | 79.33% |
| Acute Oral Toxicity (c) | III | 0.6381 | 63.81% |
| Estrogen receptor binding | + | 0.7661 | 76.61% |
| Androgen receptor binding | + | 0.6210 | 62.10% |
| Thyroid receptor binding | + | 0.6827 | 68.27% |
| Glucocorticoid receptor binding | + | 0.7999 | 79.99% |
| Aromatase binding | + | 0.6711 | 67.11% |
| PPAR gamma | + | 0.5499 | 54.99% |
| Honey bee toxicity | - | 0.7783 | 77.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 97.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.68% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.30% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.20% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.27% | 96.43% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.55% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.20% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.28% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52951401 |
| LOTUS | LTS0123187 |
| wikiData | Q27136533 |