Sargachromanol K
| Internal ID | 722cd66c-bc00-403e-a57c-7cb32dc6b241 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols |
| IUPAC Name | (5S,6E,10E)-5-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O4/c1-18(2)15-24(29)25(30)20(4)11-7-9-19(3)10-8-13-27(6)14-12-22-17-23(28)16-21(5)26(22)31-27/h10-11,15-17,25,28,30H,7-9,12-14H2,1-6H3/b19-10+,20-11+/t25-,27+/m0/s1 |
| InChI Key | GMQYRVFAOONCKK-CCFRKHFESA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H38O4 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| (5R,6E,10E)-5-hydroxy-13-((2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| (5R,6E,10E)-5-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| (5S,6E,10E)-5-hydroxy-13-((2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| (5S,6E,10E)-5-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trien-4-one |
| RefChem:181410 |
| 856414-60-3 |
| CHEMBL518853 |
| BDBM50483675 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.5370 | 53.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7821 | 78.21% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.7941 | 79.41% |
| P-glycoprotein substrate | - | 0.5856 | 58.56% |
| CYP3A4 substrate | + | 0.6835 | 68.35% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7809 | 78.09% |
| CYP3A4 inhibition | - | 0.7400 | 74.00% |
| CYP2C9 inhibition | - | 0.7519 | 75.19% |
| CYP2C19 inhibition | - | 0.5624 | 56.24% |
| CYP2D6 inhibition | - | 0.7911 | 79.11% |
| CYP1A2 inhibition | + | 0.6469 | 64.69% |
| CYP2C8 inhibition | + | 0.6625 | 66.25% |
| CYP inhibitory promiscuity | - | 0.5384 | 53.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7268 | 72.68% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9155 | 91.55% |
| Skin irritation | - | 0.6645 | 66.45% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8916 | 89.16% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.7204 | 72.04% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8425 | 84.25% |
| Acute Oral Toxicity (c) | III | 0.6631 | 66.31% |
| Estrogen receptor binding | + | 0.8347 | 83.47% |
| Androgen receptor binding | + | 0.6097 | 60.97% |
| Thyroid receptor binding | + | 0.6970 | 69.70% |
| Glucocorticoid receptor binding | + | 0.7024 | 70.24% |
| Aromatase binding | + | 0.7262 | 72.62% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 99.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.29% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.52% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.58% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.31% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.15% | 85.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.55% | 93.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.94% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL236 | P41143 | Delta opioid receptor | 80.96% | 99.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11281745 |
| LOTUS | LTS0207790 |
| wikiData | Q105012104 |