Swerilactone D
| Internal ID | 88dfd782-5066-44e8-97e2-96f614273b63 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | (1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo[12.8.0.01,18.02,11.05,10]docosa-5(10),11,17-triene-17-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O8/c1-9-12(8-21)13-5-7-26-19(24)20(13)14(27-9)3-2-11-10-4-6-25-17(22)15(10)18(23)28-16(11)20/h2,8-9,14,16,18,23H,3-7H2,1H3/t9-,14+,16+,18+,20-/m0/s1 |
| InChI Key | DZCDYYFHKCFANT-BRODWCTASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O8 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| RefChem:186889 |
| (1S,2R,4R,14R,16S)-4-hydroxy-16-methyl-6,22-dioxo-3,7,15,21-tetraoxapentacyclo(12.8.0.01,18.02,11.05,10)docosa-5(10),11,17-triene-17-carbaldehyde |
| hydroxy-methyl-dioxo-[?]carbaldehyde |
| (6aR,8S,13aS,13bR,15R)-15-Hydroxy-8-methyl-1,13-dioxo-4,6,10,11,13b,15-hexahydro-1H,3H,6aH,8H-pyrano[3,4-c]pyrano[3',4':3,4]pyrano[2,3-h]chromene-9-carbaldehyde |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9176 | 91.76% |
| Caco-2 | - | 0.6357 | 63.57% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8864 | 88.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.5533 | 55.33% |
| P-glycoprotein inhibitior | - | 0.6083 | 60.83% |
| P-glycoprotein substrate | - | 0.6612 | 66.12% |
| CYP3A4 substrate | + | 0.6271 | 62.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.9438 | 94.38% |
| CYP2C9 inhibition | - | 0.9034 | 90.34% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.7761 | 77.61% |
| CYP2C8 inhibition | - | 0.7134 | 71.34% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4345 | 43.45% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | - | 0.6277 | 62.77% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6576 | 65.76% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5808 | 58.08% |
| skin sensitisation | - | 0.8046 | 80.46% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6883 | 68.83% |
| Acute Oral Toxicity (c) | III | 0.5006 | 50.06% |
| Estrogen receptor binding | + | 0.8961 | 89.61% |
| Androgen receptor binding | + | 0.6549 | 65.49% |
| Thyroid receptor binding | - | 0.5247 | 52.47% |
| Glucocorticoid receptor binding | + | 0.8853 | 88.53% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | + | 0.7754 | 77.54% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7870 | 78.70% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.85% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.30% | 96.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.95% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.78% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.81% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.31% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.82% | 89.00% |
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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| There are no matching plants. |
| PubChem | 44520142 |
| NPASS | NPC198140 |
| LOTUS | LTS0069184 |
| wikiData | Q104991722 |