Spylidone
| Internal ID | 60d35bd1-bd2c-4959-b195-0d7d447eb730 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | (3Z)-5-butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO4/c1-8-14(3)22-24(29)21(25(30)27(22)7)23(28)20-18(26(6)16(5)31-26)10-9-17-12-13(2)11-15(4)19(17)20/h9-10,13-20,22,28H,8,11-12H2,1-7H3/b23-21- |
| InChI Key | NPWKEUKXVOMELT-LNVKXUELSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C26H39NO4 |
| Molecular Weight | 429.60 g/mol |
| Exact Mass | 429.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Spylidone |
| SCHEMBL13915676 |
| CHEBI:180997 |
| HY-120333 |
| CS-0077602 |
| PF-1052_130138 |
| (3Z)-5-butan-2-yl-3-[[2-(2,3-dimethyloxiran-2-yl)-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-1-methylpyrrolidine-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9775 | 97.75% |
| Caco-2 | + | 0.5755 | 57.55% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Plasma membrane | 0.4500 | 45.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein inhibitior | + | 0.6402 | 64.02% |
| P-glycoprotein substrate | - | 0.5100 | 51.00% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.7817 | 78.17% |
| CYP2C9 inhibition | - | 0.6961 | 69.61% |
| CYP2C19 inhibition | - | 0.7317 | 73.17% |
| CYP2D6 inhibition | - | 0.9075 | 90.75% |
| CYP1A2 inhibition | - | 0.7324 | 73.24% |
| CYP2C8 inhibition | - | 0.7397 | 73.97% |
| CYP inhibitory promiscuity | - | 0.6910 | 69.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4275 | 42.75% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9093 | 90.93% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4131 | 41.31% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8294 | 82.94% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6556 | 65.56% |
| Acute Oral Toxicity (c) | III | 0.4758 | 47.58% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | + | 0.6961 | 69.61% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.6570 | 65.70% |
| Aromatase binding | + | 0.5947 | 59.47% |
| PPAR gamma | + | 0.6818 | 68.18% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9052 | 90.52% |
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 | 98.96% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.63% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.42% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.71% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.50% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.80% | 96.47% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.75% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.61% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.28% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.27% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.12% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54687121 |
| LOTUS | LTS0035958 |
| wikiData | Q77279028 |