12-O-deacetyl-12-epi-19-deoxy-22-hydroxyscalarin
| Internal ID | d8295e4f-bf3f-4097-a275-b3a642c4f876 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (5aS,5bR,7aR,8S,11aR,11bR,13R,13aS,13bR)-13-hydroxy-8-(hydroxymethyl)-5b,8,11a,13a-tetramethyl-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-22(14-26)9-5-10-23(2)17(22)8-11-24(3)18-7-6-15-16(13-29-21(15)28)25(18,4)20(27)12-19(23)24/h6,16-20,26-27H,5,7-14H2,1-4H3/t16-,17-,18-,19+,20+,22+,23-,24-,25+/m0/s1 |
| InChI Key | LXWMXTKOJPFGPW-DQMWJTJASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H38O4 |
| Molecular Weight | 402.60 g/mol |
| Exact Mass | 402.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| BDBM50226464 |
| 12-O-deacetyl-12-epi-19-deoxy-22-hydroxyscalarin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7994 | 79.94% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.8212 | 82.12% |
| OCT2 inhibitior | + | 0.5898 | 58.98% |
| BSEP inhibitior | + | 0.9346 | 93.46% |
| P-glycoprotein inhibitior | - | 0.7573 | 75.73% |
| P-glycoprotein substrate | - | 0.6590 | 65.90% |
| CYP3A4 substrate | + | 0.6607 | 66.07% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.5229 | 52.29% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.9006 | 90.06% |
| CYP2C8 inhibition | - | 0.6676 | 66.76% |
| CYP inhibitory promiscuity | - | 0.8665 | 86.65% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4919 | 49.19% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9453 | 94.53% |
| Skin irritation | + | 0.5649 | 56.49% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3851 | 38.51% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8999 | 89.99% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.6759 | 67.59% |
| Estrogen receptor binding | + | 0.8291 | 82.91% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | + | 0.6623 | 66.23% |
| Glucocorticoid receptor binding | + | 0.8455 | 84.55% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | + | 0.5846 | 58.46% |
| Honey bee toxicity | - | 0.8302 | 83.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.71% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.71% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.40% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.24% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.79% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.11% | 94.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.76% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.38% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 24178657 |
| LOTUS | LTS0266732 |
| wikiData | Q105159128 |