Koninginin D
| Internal ID | 76eec92d-445c-40df-9df2-483d11c3c452 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2S,4R,8R)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one |
| SMILES (Canonical) | CCCCCCC(C1CC(C2=C(O1)C(CCC2=O)O)O)O |
| SMILES (Isomeric) | CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)[C@@H](CCC2=O)O)O)O |
| InChI | InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-13(20)15-11(18)7-8-12(19)16(15)21-14/h10,12-14,17,19-20H,2-9H2,1H3/t10-,12+,13+,14-/m0/s1 |
| InChI Key | YSFPWLQJKYZZEG-ASEORRQLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O5 |
| Molecular Weight | 298.37 g/mol |
| Exact Mass | 298.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 119903-56-9 |
| CHEMBL467402 |
| SCHEMBL20203698 |
| DTXSID901043583 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.6924 | 69.24% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5835 | 58.35% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | + | 0.9630 | 96.30% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8866 | 88.66% |
| BSEP inhibitior | - | 0.8548 | 85.48% |
| P-glycoprotein inhibitior | - | 0.9257 | 92.57% |
| P-glycoprotein substrate | - | 0.6847 | 68.47% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.7896 | 78.96% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | + | 0.5074 | 50.74% |
| CYP2C9 inhibition | - | 0.9118 | 91.18% |
| CYP2C19 inhibition | - | 0.7167 | 71.67% |
| CYP2D6 inhibition | - | 0.8445 | 84.45% |
| CYP1A2 inhibition | - | 0.7191 | 71.91% |
| CYP2C8 inhibition | - | 0.8562 | 85.62% |
| CYP inhibitory promiscuity | - | 0.7852 | 78.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6292 | 62.92% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8555 | 85.55% |
| Skin irritation | - | 0.5597 | 55.97% |
| Skin corrosion | - | 0.9247 | 92.47% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6774 | 67.74% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.7879 | 78.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5566 | 55.66% |
| Acute Oral Toxicity (c) | III | 0.4480 | 44.80% |
| Estrogen receptor binding | + | 0.5936 | 59.36% |
| Androgen receptor binding | - | 0.5262 | 52.62% |
| Thyroid receptor binding | + | 0.6578 | 65.78% |
| Glucocorticoid receptor binding | + | 0.6475 | 64.75% |
| Aromatase binding | - | 0.8115 | 81.15% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.9543 | 95.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6306 | 63.06% |
| Fish aquatic toxicity | + | 0.9450 | 94.50% |
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 | 96.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.12% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.94% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.35% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.83% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.44% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.96% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.80% | 85.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.20% | 92.88% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.11% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.55% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.72% | 92.08% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.57% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.45% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.96% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.66% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.34% | 93.56% |
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 | 10968536 |
| LOTUS | LTS0205832 |
| wikiData | Q57744223 |