Saccharoquinoline
| Internal ID | e66a9465-cf57-4301-8db2-b2a76999ebe1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromenopyridines |
| IUPAC Name | (1S,14S,17R,22R)-10,11-dihydroxy-14,18,18,22-tetramethyl-13-oxa-8-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,5,7,9,11-pentaene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H31NO5/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14-13-6-7-15(22(29)30)26-18(13)19(27)20(28)21(14)31-25/h6-7,16-17,27-28H,5,8-12H2,1-4H3,(H,29,30)/t16-,17+,24-,25+/m1/s1 |
| InChI Key | CHLKINYAFCYULV-USAPXKEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H31NO5 |
| Molecular Weight | 425.50 g/mol |
| Exact Mass | 425.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 99.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7570 | 75.70% |
| Caco-2 | - | 0.5619 | 56.19% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8824 | 88.24% |
| P-glycoprotein inhibitior | - | 0.5824 | 58.24% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.6354 | 63.54% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | - | 0.9584 | 95.84% |
| CYP2C9 inhibition | - | 0.9513 | 95.13% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | + | 0.5345 | 53.45% |
| CYP2C8 inhibition | + | 0.7011 | 70.11% |
| CYP inhibitory promiscuity | - | 0.9343 | 93.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8708 | 87.08% |
| Skin irritation | - | 0.7754 | 77.54% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4876 | 48.76% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7235 | 72.35% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.6589 | 65.89% |
| Thyroid receptor binding | + | 0.6724 | 67.24% |
| Glucocorticoid receptor binding | + | 0.8029 | 80.29% |
| Aromatase binding | + | 0.8337 | 83.37% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.9142 | 91.42% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 | 98.80% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.57% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.75% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.68% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.05% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.70% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.60% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.60% | 93.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.45% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682890 |
| LOTUS | LTS0168624 |
| wikiData | Q104959005 |