12-Deacetoxy-21-acetoxyscalarin
| Internal ID | 38937abf-f601-4577-8695-dea63fa76688 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC2(C1CCC3(C2CCC4(C3CC=C5C4C(OC5=O)O)C)C)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@]4([C@H]3CC=C5[C@H]4[C@@H](OC5=O)O)C)C)C)C |
| InChI | InChI=1S/C27H40O5/c1-16(28)31-15-24(2)11-6-12-25(3)18(24)9-13-26(4)19-8-7-17-21(23(30)32-22(17)29)27(19,5)14-10-20(25)26/h7,18-21,23,30H,6,8-15H2,1-5H3/t18-,19-,20+,21-,23+,24-,25-,26-,27-/m0/s1 |
| InChI Key | IFIFWVNGVOYPPP-UMYRFBBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Hyrtios sesterterpene 3 |
| [(1R,5aS,5bR,7aR,8R,11aR,11bS,13aS,13bS)-1-hydroxy-5b,8,11a,13a-tetramethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-8-yl]methyl acetate |
| CHEBI:66063 |
| Q27134575 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.5798 | 57.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7435 | 74.35% |
| OATP2B1 inhibitior | - | 0.7200 | 72.00% |
| OATP1B1 inhibitior | + | 0.8593 | 85.93% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.8651 | 86.51% |
| P-glycoprotein inhibitior | + | 0.5768 | 57.68% |
| P-glycoprotein substrate | - | 0.7912 | 79.12% |
| CYP3A4 substrate | + | 0.6808 | 68.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | - | 0.5960 | 59.60% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | + | 0.5291 | 52.91% |
| CYP2C8 inhibition | - | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.7605 | 76.05% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5657 | 56.57% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.5122 | 51.22% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.7423 | 74.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6410 | 64.10% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6568 | 65.68% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6923 | 69.23% |
| Acute Oral Toxicity (c) | III | 0.7195 | 71.95% |
| Estrogen receptor binding | + | 0.8160 | 81.60% |
| Androgen receptor binding | + | 0.6411 | 64.11% |
| Thyroid receptor binding | - | 0.5053 | 50.53% |
| Glucocorticoid receptor binding | + | 0.7266 | 72.66% |
| Aromatase binding | + | 0.6706 | 67.06% |
| PPAR gamma | + | 0.6830 | 68.30% |
| Honey bee toxicity | - | 0.8489 | 84.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.04% | 91.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.24% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.25% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.76% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.51% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.75% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.63% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 70678760 |
| LOTUS | LTS0032422 |
| wikiData | Q27134575 |