Chaetoquadrin C
| Internal ID | 9f35e432-fd18-4c84-a7a7-8c75d3b6224f |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (2R,3S,4'S,6'S)-4'-hydroxy-5-methoxy-3,6',8-trimethylspiro[3,4-dihydropyrano[2,3-f]chromene-2,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CC(CC2(O1)C(CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](C[C@]2(O1)[C@H](CC3=C(C=C4C(=C3O2)C(=O)C=C(O4)C)OC)C)O |
| InChI | InChI=1S/C20H24O6/c1-10-5-14-16(23-4)8-17-18(15(22)7-11(2)24-17)19(14)26-20(10)9-13(21)6-12(3)25-20/h7-8,10,12-13,21H,5-6,9H2,1-4H3/t10-,12-,13-,20+/m0/s1 |
| InChI Key | MHQCFVVDBXCFCK-SGWVQJQLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2R,3S,4'S,6'S)-4'-hydroxy-5-methoxy-3,6',8-trimethylspiro(3,4-dihydropyrano(2,3-f)chromene-2,2'-oxane)-10-one |
| (2R,3S,4'S,6'S)-4'-Hydroxy-5-methoxy-3,6',8-trimethylspiro[3,4-dihydropyrano[2,3-f]chromene-2,2'-oxane]-10-one |
| RefChem:124952 |
| 457616-38-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | + | 0.7897 | 78.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6578 | 65.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9125 | 91.25% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6610 | 66.10% |
| P-glycoprotein inhibitior | - | 0.4322 | 43.22% |
| P-glycoprotein substrate | + | 0.5353 | 53.53% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.6154 | 61.54% |
| CYP2D6 substrate | - | 0.8021 | 80.21% |
| CYP3A4 inhibition | - | 0.8096 | 80.96% |
| CYP2C9 inhibition | - | 0.9461 | 94.61% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9055 | 90.55% |
| CYP1A2 inhibition | - | 0.5726 | 57.26% |
| CYP2C8 inhibition | + | 0.4883 | 48.83% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.6751 | 67.51% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | + | 0.5236 | 52.36% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6797 | 67.97% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4630 | 46.30% |
| Acute Oral Toxicity (c) | III | 0.5695 | 56.95% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.7205 | 72.05% |
| Thyroid receptor binding | + | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | + | 0.8864 | 88.64% |
| Aromatase binding | + | 0.7874 | 78.74% |
| PPAR gamma | + | 0.7900 | 79.00% |
| Honey bee toxicity | - | 0.7075 | 70.75% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9767 | 97.67% |
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 | 97.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.59% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.13% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.62% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.82% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.36% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.49% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.87% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.78% | 98.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.60% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10247944 |
| LOTUS | LTS0105509 |
| wikiData | Q105163951 |