12-O-deacetyl-12-epi-scalarin
| Internal ID | ca39dc08-04f3-45ec-848f-3059451455e6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O4/c1-22(2)10-6-11-23(3)15(22)9-12-24(4)16-8-7-14-19(21(28)29-20(14)27)25(16,5)18(26)13-17(23)24/h7,15-19,21,26,28H,6,8-13H2,1-5H3/t15-,16-,17+,18+,19+,21+,23-,24-,25+/m0/s1 |
| InChI Key | ATVQOEWPZTUPDT-PNXXKSHTSA-N |
| Popularity | 3 references 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 | 5.70 |
| Atomic LogP (AlogP) | 4.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL399743 |
| BDBM50226459 |
| (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1,13-dihydroxy-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.5943 | 59.43% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7297 | 72.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9546 | 95.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7895 | 78.95% |
| P-glycoprotein inhibitior | - | 0.7177 | 71.77% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | + | 0.6687 | 66.87% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.6703 | 67.03% |
| CYP2C9 inhibition | - | 0.9029 | 90.29% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.6366 | 63.66% |
| CYP2C8 inhibition | - | 0.6980 | 69.80% |
| CYP inhibitory promiscuity | - | 0.8785 | 87.85% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4378 | 43.78% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | + | 0.6853 | 68.53% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.8387 | 83.87% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4072 | 40.72% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7399 | 73.99% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | I | 0.6943 | 69.43% |
| Estrogen receptor binding | + | 0.8355 | 83.55% |
| Androgen receptor binding | + | 0.6080 | 60.80% |
| Thyroid receptor binding | + | 0.6145 | 61.45% |
| Glucocorticoid receptor binding | + | 0.7393 | 73.93% |
| Aromatase binding | + | 0.7579 | 75.79% |
| PPAR gamma | + | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.8622 | 86.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9924 | 99.24% |
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 | 96.51% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.81% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.17% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.79% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.42% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.19% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10960421 |
| LOTUS | LTS0242317 |
| wikiData | Q104918719 |