Gliocladride
| Internal ID | 5f74d832-1a19-4af7-bde0-794dfbf5641b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (3S,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OCC=C(C)CCC=C(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC/C=C(\C)/CCC=C(C)C |
| InChI | InChI=1S/C22H30N2O3/c1-15(2)6-5-7-16(3)12-13-27-19-10-8-18(9-11-19)14-20-22(26)23-17(4)21(25)24-20/h6,8-12,17,20H,5,7,13-14H2,1-4H3,(H,23,26)(H,24,25)/b16-12+/t17-,20-/m0/s1 |
| InChI Key | WNQHFIWBXDAPMW-YSDUMNIHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H30N2O3 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.22564282 g/mol |
| Topological Polar Surface Area (TPSA) | 67.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| (3S,6S)-3-[[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methyl]-6-methylpiperazine-2,5-dione |
| (3S,6S)-3-((4-((2E)-3,7-dimethylocta-2,6-dienoxy)phenyl)methyl)-6-methylpiperazine-2,5-dione |
| RefChem:143361 |
| CHEMBL5537025 |
| CHEBI:199265 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6323 | 63.23% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8755 | 87.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8960 | 89.60% |
| P-glycoprotein inhibitior | + | 0.7051 | 70.51% |
| P-glycoprotein substrate | - | 0.6414 | 64.14% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8020 | 80.20% |
| CYP3A4 inhibition | + | 0.7689 | 76.89% |
| CYP2C9 inhibition | - | 0.7272 | 72.72% |
| CYP2C19 inhibition | - | 0.5970 | 59.70% |
| CYP2D6 inhibition | - | 0.8777 | 87.77% |
| CYP1A2 inhibition | - | 0.7669 | 76.69% |
| CYP2C8 inhibition | + | 0.4440 | 44.40% |
| CYP inhibitory promiscuity | - | 0.6844 | 68.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6525 | 65.25% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8633 | 86.33% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.8586 | 85.86% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7117 | 71.17% |
| Acute Oral Toxicity (c) | III | 0.6911 | 69.11% |
| Estrogen receptor binding | - | 0.4831 | 48.31% |
| Androgen receptor binding | + | 0.6952 | 69.52% |
| Thyroid receptor binding | + | 0.6051 | 60.51% |
| Glucocorticoid receptor binding | - | 0.5213 | 52.13% |
| Aromatase binding | - | 0.5372 | 53.72% |
| PPAR gamma | + | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.8471 | 84.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.06% | 94.45% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.77% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.71% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.24% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.03% | 90.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.71% | 92.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.39% | 89.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.73% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.37% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.30% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.07% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.50% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.22% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.82% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.37% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.26% | 92.88% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.01% | 94.00% |
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 | 16732976 |
| LOTUS | LTS0157216 |
| wikiData | Q75065072 |