23-Acetoxy-12-epi-deoxoscalarin
| Internal ID | ba07a09d-7c2e-4e82-a75e-328ffcfd8614 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,8,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O6/c1-17(30)34-16-29-12-7-11-26(3,4)20(29)10-13-27(5)21-9-8-19-15-33-25(32)24(19)28(21,6)23(14-22(27)29)35-18(2)31/h8,20-25,32H,7,9-16H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+/m0/s1 |
| InChI Key | KUKXABQOPRSQOW-IQVVWXMOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O6 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL1773079 |
| CHEBI:68042 |
| DTXSID601098391 |
| 1273321-34-8 |
| Q27136536 |
| Chryseno[1,2-c]furan-1,13-diol, 11a-[(acetyloxy)methyl]-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-5b,8,8,13a-tetramethyl-, 13-acetate, (1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)- |
| rel[(1R,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-13-(acetyloxy)-1-hydroxy-5b,8,8,13a-tetramethyl-1,5,5a,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydrochryseno[1,2-c]furan-11a(3H)-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5782 | 57.82% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9016 | 90.16% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.8235 | 82.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8874 | 88.74% |
| P-glycoprotein inhibitior | + | 0.6457 | 64.57% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.7104 | 71.04% |
| CYP2C9 inhibition | - | 0.6941 | 69.41% |
| CYP2C19 inhibition | - | 0.8199 | 81.99% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.7749 | 77.49% |
| CYP2C8 inhibition | + | 0.6944 | 69.44% |
| CYP inhibitory promiscuity | - | 0.7829 | 78.29% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5937 | 59.37% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9399 | 93.99% |
| Skin irritation | - | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.6164 | 61.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6742 | 67.42% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5577 | 55.77% |
| skin sensitisation | - | 0.8614 | 86.14% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | III | 0.7008 | 70.08% |
| Estrogen receptor binding | + | 0.8354 | 83.54% |
| Androgen receptor binding | + | 0.6222 | 62.22% |
| Thyroid receptor binding | - | 0.5337 | 53.37% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | + | 0.7220 | 72.20% |
| PPAR gamma | + | 0.6726 | 67.26% |
| Honey bee toxicity | - | 0.6959 | 69.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.65% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.42% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 91.59% | 91.65% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.81% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.36% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.78% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.19% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.15% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.82% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.20% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52951402 |
| LOTUS | LTS0262408 |
| wikiData | Q27136536 |