N-glutarylchaetoviridin C
| Internal ID | fd74b195-6c58-442a-9afc-ea2a1029a856 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | dimethyl (2S)-2-[(6aS)-5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-[(E,3S)-3-methylpent-1-enyl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]pentanedioate |
| SMILES (Canonical) | CCC(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1C(CCC(=O)OC)C(=O)OC)C)Cl |
| SMILES (Isomeric) | CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)C(=CC)C)C2=CN1[C@@H](CCC(=O)OC)C(=O)OC)C)Cl |
| InChI | InChI=1S/C30H34ClNO8/c1-8-16(3)10-11-18-14-19-20(15-32(18)21(28(36)39-7)12-13-22(33)38-6)24-23(26(34)17(4)9-2)29(37)40-30(24,5)27(35)25(19)31/h9-11,14-16,21H,8,12-13H2,1-7H3/b11-10+,17-9?/t16-,21-,30-/m0/s1 |
| InChI Key | ZDDRIPQNQXNSRC-KJESEWSRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34ClNO8 |
| Molecular Weight | 572.00 g/mol |
| Exact Mass | 571.1972947 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.3952 | 39.52% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.7819 | 78.19% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9953 | 99.53% |
| P-glycoprotein inhibitior | + | 0.8920 | 89.20% |
| P-glycoprotein substrate | + | 0.5358 | 53.58% |
| CYP3A4 substrate | + | 0.7184 | 71.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8988 | 89.88% |
| CYP3A4 inhibition | - | 0.6721 | 67.21% |
| CYP2C9 inhibition | - | 0.6751 | 67.51% |
| CYP2C19 inhibition | - | 0.6139 | 61.39% |
| CYP2D6 inhibition | - | 0.7490 | 74.90% |
| CYP1A2 inhibition | - | 0.6272 | 62.72% |
| CYP2C8 inhibition | + | 0.6774 | 67.74% |
| CYP inhibitory promiscuity | + | 0.7054 | 70.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8419 | 84.19% |
| Carcinogenicity (trinary) | Danger | 0.4965 | 49.65% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.7367 | 73.67% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3951 | 39.51% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5463 | 54.63% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | III | 0.6010 | 60.10% |
| Estrogen receptor binding | + | 0.7819 | 78.19% |
| Androgen receptor binding | + | 0.8154 | 81.54% |
| Thyroid receptor binding | + | 0.6789 | 67.89% |
| Glucocorticoid receptor binding | + | 0.8599 | 85.99% |
| Aromatase binding | + | 0.5994 | 59.94% |
| PPAR gamma | + | 0.7385 | 73.85% |
| Honey bee toxicity | - | 0.7422 | 74.22% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9226 | 92.26% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.56% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.05% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.64% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.55% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.19% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.92% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.68% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.38% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.50% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.48% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.75% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.38% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.52% | 86.92% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.16% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.14% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.02% | 92.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682952 |
| LOTUS | LTS0132668 |
| wikiData | Q105372095 |