N-Demethylophiosetin
| Internal ID | 73fff789-340a-498f-881c-8e8c161f8b1e |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-3-ones |
| IUPAC Name | (5S)-3-[[(1S,2R,4aS,6R,8aR)-6-(hydroxymethyl)-1-methyl-2-prop-1-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)pyrrolidine-2,4-dione |
| SMILES (Canonical) | CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(NC3=O)CO)O)CO |
| SMILES (Isomeric) | CC=C[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=C3C(=O)[C@@H](NC3=O)CO)O)CO |
| InChI | InChI=1S/C21H29NO5/c1-3-4-14-7-6-13-9-12(10-23)5-8-15(13)21(14,2)19(26)17-18(25)16(11-24)22-20(17)27/h3-4,6-7,12-16,23-24,26H,5,8-11H2,1-2H3,(H,22,27)/t12-,13-,14-,15-,16+,21-/m1/s1 |
| InChI Key | LPWXDYPENKJYSQ-OSGLJWDPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29NO5 |
| Molecular Weight | 375.50 g/mol |
| Exact Mass | 375.20457303 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | - | 0.7493 | 74.93% |
| Blood Brain Barrier | - | 0.5879 | 58.79% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8290 | 82.90% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7603 | 76.03% |
| BSEP inhibitior | - | 0.5846 | 58.46% |
| P-glycoprotein inhibitior | - | 0.7481 | 74.81% |
| P-glycoprotein substrate | - | 0.5458 | 54.58% |
| CYP3A4 substrate | + | 0.6253 | 62.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.9622 | 96.22% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8736 | 87.36% |
| CYP2D6 inhibition | - | 0.8979 | 89.79% |
| CYP1A2 inhibition | - | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.7698 | 76.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5631 | 56.31% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9893 | 98.93% |
| Skin irritation | - | 0.7340 | 73.40% |
| Skin corrosion | - | 0.9297 | 92.97% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4422 | 44.22% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5076 | 50.76% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5969 | 59.69% |
| Estrogen receptor binding | + | 0.6228 | 62.28% |
| Androgen receptor binding | + | 0.5341 | 53.41% |
| Thyroid receptor binding | - | 0.5275 | 52.75% |
| Glucocorticoid receptor binding | + | 0.5844 | 58.44% |
| Aromatase binding | + | 0.6204 | 62.04% |
| PPAR gamma | + | 0.7626 | 76.26% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8277 | 82.77% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.23% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.20% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.26% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.72% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.81% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.73% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.22% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586177 |
| LOTUS | LTS0163750 |
| wikiData | Q77500752 |