Dichlorolissoclimide
| Internal ID | 5afab65b-4119-40d3-97b1-07eb0ec4d27f |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones |
| IUPAC Name | (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aR)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione |
| SMILES (Canonical) | CC1(C2CC(C(=C)C(C2(CC(C1Cl)Cl)C)CC(C3CC(=O)NC3=O)O)O)C |
| SMILES (Isomeric) | C[C@]12C[C@H]([C@@H](C([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)Cl)Cl |
| InChI | InChI=1S/C20H29Cl2NO4/c1-9-11(6-14(25)10-5-16(26)23-18(10)27)20(4)8-12(21)17(22)19(2,3)15(20)7-13(9)24/h10-15,17,24-25H,1,5-8H2,2-4H3,(H,23,26,27)/t10-,11+,12-,13+,14+,15+,17+,20-/m1/s1 |
| InChI Key | RXKVVHDLUDIYSP-VVHTYQJQSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H29Cl2NO4 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 417.1473638 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL456516 |
| (3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aR)-6,7-dichloro-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | - | 0.8184 | 81.84% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5875 | 58.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9215 | 92.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6596 | 65.96% |
| P-glycoprotein inhibitior | - | 0.6891 | 68.91% |
| P-glycoprotein substrate | + | 0.6007 | 60.07% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8274 | 82.74% |
| CYP3A4 inhibition | - | 0.7913 | 79.13% |
| CYP2C9 inhibition | - | 0.7019 | 70.19% |
| CYP2C19 inhibition | - | 0.6204 | 62.04% |
| CYP2D6 inhibition | - | 0.8998 | 89.98% |
| CYP1A2 inhibition | - | 0.7948 | 79.48% |
| CYP2C8 inhibition | - | 0.6940 | 69.40% |
| CYP inhibitory promiscuity | + | 0.6438 | 64.38% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4363 | 43.63% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9680 | 96.80% |
| Skin irritation | - | 0.7104 | 71.04% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5868 | 58.68% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4626 | 46.26% |
| Acute Oral Toxicity (c) | III | 0.4461 | 44.61% |
| Estrogen receptor binding | + | 0.6310 | 63.10% |
| Androgen receptor binding | + | 0.6925 | 69.25% |
| Thyroid receptor binding | + | 0.7182 | 71.82% |
| Glucocorticoid receptor binding | + | 0.7953 | 79.53% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.5668 | 56.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.02% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.82% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.98% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.82% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.48% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.25% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.11% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.81% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.25% | 90.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.95% | 98.03% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.73% | 85.31% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.21% | 97.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.09% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.50% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10549927 |
| LOTUS | LTS0096590 |
| wikiData | Q105247106 |