Aspoquinolone B
| Internal ID | 2d6edf72-9bfa-427d-89fa-114e7d4e5ab6 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(E)-2-[(1R,2R,5S)-2,4,4-trimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]ethenyl]-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23-,26+,27+/m0/s1 |
| InChI Key | AISVMTZASACEBH-YCFXYUOFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H31NO6 |
| Molecular Weight | 465.50 g/mol |
| Exact Mass | 465.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 97.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:193562 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9743 | 97.43% |
| Caco-2 | - | 0.6681 | 66.81% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5217 | 52.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.7998 | 79.98% |
| P-glycoprotein substrate | - | 0.5382 | 53.82% |
| CYP3A4 substrate | + | 0.7116 | 71.16% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | + | 0.6946 | 69.46% |
| CYP2C9 inhibition | - | 0.5798 | 57.98% |
| CYP2C19 inhibition | - | 0.6186 | 61.86% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.6653 | 66.53% |
| CYP2C8 inhibition | + | 0.6779 | 67.79% |
| CYP inhibitory promiscuity | + | 0.7415 | 74.15% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4642 | 46.42% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9002 | 90.02% |
| Skin irritation | - | 0.8063 | 80.63% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7443 | 74.43% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5319 | 53.19% |
| skin sensitisation | - | 0.8459 | 84.59% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6844 | 68.44% |
| Acute Oral Toxicity (c) | III | 0.6326 | 63.26% |
| Estrogen receptor binding | + | 0.8931 | 89.31% |
| Androgen receptor binding | + | 0.7415 | 74.15% |
| Thyroid receptor binding | + | 0.7392 | 73.92% |
| Glucocorticoid receptor binding | + | 0.7426 | 74.26% |
| Aromatase binding | + | 0.7085 | 70.85% |
| PPAR gamma | + | 0.8080 | 80.80% |
| Honey bee toxicity | - | 0.8020 | 80.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9079 | 90.79% |
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 | 99.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.85% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.75% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.99% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.47% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.05% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.40% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.53% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.80% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.69% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.82% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.21% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.86% | 85.30% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.51% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.01% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.08% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16085090 |
| LOTUS | LTS0088110 |
| wikiData | Q77381556 |