7-O-methylkoninginin D
| Internal ID | ef39e971-92c5-4a67-b64c-f4bc42d970fd |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| SMILES (Canonical) | CCCCCCC(C1CC(C2=C(O1)C(CCC2=O)O)OC)O |
| SMILES (Isomeric) | CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)OC)O |
| InChI | InChI=1S/C17H28O5/c1-3-4-5-6-7-11(18)14-10-15(21-2)16-12(19)8-9-13(20)17(16)22-14/h11,13-15,18,20H,3-10H2,1-2H3/t11-,13+,14-,15+/m0/s1 |
| InChI Key | KZJHCFVWRNCUKY-PMOUVXMZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (2S,4R,8R)-8-hydroxy-2-((1S)-1-hydroxyheptyl)-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| (2S,4R,8R)-8-hydroxy-2-[(1S)-1-hydroxyheptyl]-4-methoxy-2,3,4,6,7,8-hexahydrochromen-5-one |
| RefChem:106475 |
| CHEMBL1099203 |
| CHEBI:221925 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.6318 | 63.18% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6433 | 64.33% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9253 | 92.53% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8616 | 86.16% |
| BSEP inhibitior | - | 0.7674 | 76.74% |
| P-glycoprotein inhibitior | - | 0.8374 | 83.74% |
| P-glycoprotein substrate | - | 0.6100 | 61.00% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | + | 0.5084 | 50.84% |
| CYP2C9 inhibition | - | 0.8929 | 89.29% |
| CYP2C19 inhibition | - | 0.7260 | 72.60% |
| CYP2D6 inhibition | - | 0.8007 | 80.07% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.7486 | 74.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8567 | 85.67% |
| Skin irritation | - | 0.6507 | 65.07% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | - | 0.8137 | 81.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6340 | 63.40% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6342 | 63.42% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5218 | 52.18% |
| Acute Oral Toxicity (c) | III | 0.4137 | 41.37% |
| Estrogen receptor binding | + | 0.6116 | 61.16% |
| Androgen receptor binding | + | 0.5205 | 52.05% |
| Thyroid receptor binding | + | 0.6921 | 69.21% |
| Glucocorticoid receptor binding | + | 0.6641 | 66.41% |
| Aromatase binding | - | 0.8520 | 85.20% |
| PPAR gamma | - | 0.5369 | 53.69% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6106 | 61.06% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.16% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.80% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.57% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.40% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.78% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.85% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.23% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.83% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.46% | 97.29% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.15% | 96.43% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.69% | 91.81% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.61% | 92.62% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.23% | 94.66% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.77% | 92.08% |
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 | 46833400 |
| LOTUS | LTS0040054 |
| wikiData | Q77570718 |