Albogrisin C
| Internal ID | 6e077204-b1cf-4bb4-9192-ea252fe67c35 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | (4S)-4-[[(1S,2R,3aR)-9b-hydroxy-1-methoxy-3-methyl-2-(methylcarbamoyl)-4-oxo-2,5-dihydro-1H-pyrrolo[2,3-c]quinoline-3a-carbonyl]amino]-7-methyl-5-oxooct-6-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32N4O8/c1-13(2)12-17(30)16(10-11-18(31)32)28-23(35)24-22(34)27-15-9-7-6-8-14(15)25(24,36)20(37-5)19(29(24)4)21(33)26-3/h6-9,12,16,19-20,36H,10-11H2,1-5H3,(H,26,33)(H,27,34)(H,28,35)(H,31,32)/t16-,19+,20-,24-,25?/m0/s1 |
| InChI Key | YEYKINSCCMSNJC-HLISUVTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H32N4O8 |
| Molecular Weight | 516.50 g/mol |
| Exact Mass | 516.22201399 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.47 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8752 | 87.52% |
| Caco-2 | - | 0.7931 | 79.31% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5870 | 58.70% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.9009 | 90.09% |
| OCT2 inhibitior | - | 0.8640 | 86.40% |
| BSEP inhibitior | + | 0.9393 | 93.93% |
| P-glycoprotein inhibitior | + | 0.6692 | 66.92% |
| P-glycoprotein substrate | + | 0.7397 | 73.97% |
| CYP3A4 substrate | + | 0.6856 | 68.56% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8044 | 80.44% |
| CYP3A4 inhibition | - | 0.7204 | 72.04% |
| CYP2C9 inhibition | - | 0.7504 | 75.04% |
| CYP2C19 inhibition | - | 0.7380 | 73.80% |
| CYP2D6 inhibition | - | 0.9009 | 90.09% |
| CYP1A2 inhibition | - | 0.7854 | 78.54% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.6248 | 62.48% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5169 | 51.69% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9592 | 95.92% |
| Skin irritation | - | 0.7815 | 78.15% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5454 | 54.54% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6263 | 62.63% |
| skin sensitisation | - | 0.8659 | 86.59% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7977 | 79.77% |
| Acute Oral Toxicity (c) | III | 0.6403 | 64.03% |
| Estrogen receptor binding | + | 0.5607 | 56.07% |
| Androgen receptor binding | + | 0.7626 | 76.26% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.7074 | 70.74% |
| Aromatase binding | + | 0.5841 | 58.41% |
| PPAR gamma | + | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.7419 | 74.19% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7196 | 71.96% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.48% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.36% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.96% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.47% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.29% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.72% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.39% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.32% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.91% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.85% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.50% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.04% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.23% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
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 | 146683275 |
| LOTUS | LTS0002146 |
| wikiData | Q105347453 |