Kuanoniamine C
| Internal ID | 38bef3bb-83f4-4e2b-a0b0-3d198ff17b3e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines |
| IUPAC Name | N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18N4OS/c1-2-16(26)22-9-8-14-18-17-13(12-5-3-4-6-15(12)25-18)7-10-23-19(17)20-21(14)27-11-24-20/h3-7,10-11,25H,2,8-9H2,1H3,(H,22,26) |
| InChI Key | OHRPKUDJMIHDKF-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C21H18N4OS |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.12013238 g/mol |
| Topological Polar Surface Area (TPSA) | 95.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 133401-12-4 |
| N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]propanamide |
| NSC705533 |
| CHEMBL463916 |
| SCHEMBL17243840 |
| NSC-705533 |
| SMP2_000225 |
| NCI60_037644 |
| Propanamide,3,2-mn]thiazolo[4,5-b]acridin-9-yl)ethyl]- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | - | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5807 | 58.07% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8529 | 85.29% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8809 | 88.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | + | 0.7236 | 72.36% |
| P-glycoprotein substrate | + | 0.6622 | 66.22% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 0.6172 | 61.72% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.6479 | 64.79% |
| CYP2C19 inhibition | + | 0.5076 | 50.76% |
| CYP2D6 inhibition | - | 0.7276 | 72.76% |
| CYP1A2 inhibition | + | 0.7031 | 70.31% |
| CYP2C8 inhibition | + | 0.7704 | 77.04% |
| CYP inhibitory promiscuity | + | 0.7191 | 71.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6694 | 66.94% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9817 | 98.17% |
| Skin irritation | - | 0.7917 | 79.17% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8559 | 85.59% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8218 | 82.18% |
| Acute Oral Toxicity (c) | III | 0.7152 | 71.52% |
| Estrogen receptor binding | + | 0.7930 | 79.30% |
| Androgen receptor binding | + | 0.8389 | 83.89% |
| Thyroid receptor binding | + | 0.6100 | 61.00% |
| Glucocorticoid receptor binding | + | 0.7240 | 72.40% |
| Aromatase binding | + | 0.5906 | 59.06% |
| PPAR gamma | + | 0.8074 | 80.74% |
| Honey bee toxicity | - | 0.8981 | 89.81% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6549 | 65.49% |
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 |
|---|---|---|---|---|
| CHEMBL255 | P29275 | Adenosine A2b receptor | 99.49% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.28% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.46% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.04% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.67% | 97.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.63% | 95.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 90.75% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.54% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.76% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.56% | 89.34% |
| CHEMBL3553 | P29597 | Tyrosine-protein kinase TYK2 | 84.70% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.15% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.65% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.53% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.51% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.35% | 95.56% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 82.86% | 93.24% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.73% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.42% | 90.08% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.08% | 95.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.92% | 85.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.83% | 85.30% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.54% | 95.48% |
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 | 397485 |
| LOTUS | LTS0149389 |
| wikiData | Q104399235 |