12-epi-19-O-methyldeoxoscalarin
| Internal ID | ffa1f8f6-8ca0-47ec-90af-6fba69a9bfca |
| 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-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-17(29)32-22-15-21-26(4)13-8-12-25(2,3)19(26)11-14-27(21,5)20-10-9-18-16-31-24(30-7)23(18)28(20,22)6/h9,19-24H,8,10-16H2,1-7H3/t19-,20-,21+,22+,23+,24+,26-,27-,28+/m0/s1 |
| InChI Key | MGLNUFHGBIDJLB-NWLMTDSXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 12-epi-19-O-methyldeoxoscalarin |
| CHEMBL1773761 |
| Q27136539 |
| rel-(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-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5889 | 58.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8088 | 80.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.9761 | 97.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.9159 | 91.59% |
| P-glycoprotein inhibitior | + | 0.6697 | 66.97% |
| P-glycoprotein substrate | - | 0.7493 | 74.93% |
| CYP3A4 substrate | + | 0.7084 | 70.84% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8772 | 87.72% |
| CYP3A4 inhibition | - | 0.6622 | 66.22% |
| CYP2C9 inhibition | - | 0.7786 | 77.86% |
| CYP2C19 inhibition | - | 0.7484 | 74.84% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.7397 | 73.97% |
| CYP2C8 inhibition | + | 0.5971 | 59.71% |
| CYP inhibitory promiscuity | - | 0.7733 | 77.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5845 | 58.45% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.6679 | 66.79% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.5787 | 57.87% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7948 | 79.48% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7993 | 79.93% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6540 | 65.40% |
| Acute Oral Toxicity (c) | III | 0.6659 | 66.59% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.6304 | 63.04% |
| Thyroid receptor binding | + | 0.6010 | 60.10% |
| Glucocorticoid receptor binding | + | 0.7805 | 78.05% |
| Aromatase binding | + | 0.6964 | 69.64% |
| PPAR gamma | + | 0.7403 | 74.03% |
| Honey bee toxicity | - | 0.6935 | 69.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 97.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.61% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.93% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.53% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 85.52% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.88% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.42% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.02% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.95% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.28% | 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 | 52951404 |
| LOTUS | LTS0213132 |
| wikiData | Q27136539 |