Purincyclamide
| Internal ID | 1c2302c0-eb71-4f83-8343-4f1f69429714 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1R,4Z,7S,9S)-9-(2-amino-9-methyl-6-oxo-1H-purin-8-yl)-4-[(4-hydroxyphenyl)methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CN1C2=C(C(=O)NC(=N2)N)N=C1C34CC5C(=O)NC(=CC6=CC=C(C=C6)O)C(=O)N5C3NC7=CC=CC=C47 |
| SMILES (Isomeric) | CN1C2=C(C(=O)NC(=N2)N)N=C1[C@]34C[C@H]5C(=O)N/C(=C\C6=CC=C(C=C6)O)/C(=O)N5[C@H]3NC7=CC=CC=C47 |
| InChI | InChI=1S/C26H22N8O4/c1-33-19-18(21(37)32-25(27)31-19)30-23(33)26-11-17-20(36)28-16(10-12-6-8-13(35)9-7-12)22(38)34(17)24(26)29-15-5-3-2-4-14(15)26/h2-10,17,24,29,35H,11H2,1H3,(H,28,36)(H3,27,31,32,37)/b16-10-/t17-,24+,26+/m0/s1 |
| InChI Key | SXZONORJYYEBHG-FQACVAMJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H22N8O4 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.17640121 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9757 | 97.57% |
| Caco-2 | - | 0.8461 | 84.61% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6614 | 66.14% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8779 | 87.79% |
| BSEP inhibitior | + | 0.9413 | 94.13% |
| P-glycoprotein inhibitior | + | 0.7199 | 71.99% |
| P-glycoprotein substrate | + | 0.7019 | 70.19% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 0.7717 | 77.17% |
| CYP2D6 substrate | - | 0.8697 | 86.97% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.6575 | 65.75% |
| CYP2C19 inhibition | - | 0.7350 | 73.50% |
| CYP2D6 inhibition | - | 0.8551 | 85.51% |
| CYP1A2 inhibition | - | 0.8132 | 81.32% |
| CYP2C8 inhibition | + | 0.6296 | 62.96% |
| CYP inhibitory promiscuity | - | 0.9413 | 94.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5374 | 53.74% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4621 | 46.21% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6045 | 60.45% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.8170 | 81.70% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| Estrogen receptor binding | + | 0.6196 | 61.96% |
| Androgen receptor binding | + | 0.8273 | 82.73% |
| Thyroid receptor binding | + | 0.6555 | 65.55% |
| Glucocorticoid receptor binding | + | 0.6911 | 69.11% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | + | 0.7468 | 74.68% |
| Honey bee toxicity | - | 0.8394 | 83.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8248 | 82.48% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 97.52% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.41% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.00% | 90.93% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 89.80% | 96.12% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.27% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.33% | 96.39% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.67% | 93.65% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 84.97% | 95.48% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.17% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.00% | 92.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.68% | 94.62% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.99% | 88.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.61% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683244 |
| LOTUS | LTS0176443 |
| wikiData | Q105263430 |