N-glutarylchaetoviridin B
| Internal ID | 69f5e497-7b19-41e0-ac93-8f120a3b22f8 |
| 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 | (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]pentanedioic acid |
| 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)O)C(=O)O)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)O)C(=O)O)C)Cl |
| InChI | InChI=1S/C28H30ClNO8/c1-6-14(3)8-9-16-12-17-18(13-30(16)19(26(35)36)10-11-20(31)32)22-21(24(33)15(4)7-2)27(37)38-28(22,5)25(34)23(17)29/h7-9,12-14,19H,6,10-11H2,1-5H3,(H,31,32)(H,35,36)/b9-8+,15-7?/t14-,19-,28-/m0/s1 |
| InChI Key | VGRUPZJJCLCFOM-UTQILYRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H30ClNO8 |
| Molecular Weight | 544.00 g/mol |
| Exact Mass | 543.1659946 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.7330 | 73.30% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3988 | 39.88% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.7716 | 77.16% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7294 | 72.94% |
| BSEP inhibitior | + | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | + | 0.7346 | 73.46% |
| P-glycoprotein substrate | - | 0.5448 | 54.48% |
| CYP3A4 substrate | + | 0.6869 | 68.69% |
| CYP2C9 substrate | + | 0.5841 | 58.41% |
| CYP2D6 substrate | - | 0.9027 | 90.27% |
| CYP3A4 inhibition | - | 0.8007 | 80.07% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | - | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.8297 | 82.97% |
| CYP1A2 inhibition | - | 0.6672 | 66.72% |
| CYP2C8 inhibition | + | 0.5948 | 59.48% |
| CYP inhibitory promiscuity | - | 0.5847 | 58.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Danger | 0.5566 | 55.66% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.7196 | 71.96% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3983 | 39.83% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6105 | 61.05% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7231 | 72.31% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.7436 | 74.36% |
| Androgen receptor binding | + | 0.7993 | 79.93% |
| Thyroid receptor binding | + | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | + | 0.7974 | 79.74% |
| Aromatase binding | + | 0.5843 | 58.43% |
| PPAR gamma | + | 0.6990 | 69.90% |
| Honey bee toxicity | - | 0.8196 | 81.96% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8698 | 86.98% |
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 | 99.20% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.45% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.31% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.97% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.35% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.85% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.62% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.46% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.75% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.30% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.85% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.06% | 96.77% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.79% | 99.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.64% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.85% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682951 |
| LOTUS | LTS0168459 |
| wikiData | Q105285989 |