Sargachromanol J
| Internal ID | 09383be0-d08e-42f6-912a-0421f4213776 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds |
| IUPAC Name | (E,4S)-4-hydroxy-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridec-10-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/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/h10,16-18,20,24,28-29H,7-9,11-15H2,1-6H3/b19-10+/t20?,24-,27+/m0/s1 |
| InChI Key | BVMBUTKOXFARAC-LJHGRVQBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| CHEMBL464145 |
| BDBM50483671 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.5614 | 56.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9224 | 92.24% |
| P-glycoprotein inhibitior | + | 0.6742 | 67.42% |
| P-glycoprotein substrate | + | 0.6000 | 60.00% |
| CYP3A4 substrate | + | 0.6910 | 69.10% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | + | 0.3756 | 37.56% |
| CYP3A4 inhibition | - | 0.6816 | 68.16% |
| CYP2C9 inhibition | - | 0.7927 | 79.27% |
| CYP2C19 inhibition | - | 0.5864 | 58.64% |
| CYP2D6 inhibition | - | 0.7957 | 79.57% |
| CYP1A2 inhibition | + | 0.5680 | 56.80% |
| CYP2C8 inhibition | + | 0.6258 | 62.58% |
| CYP inhibitory promiscuity | - | 0.6669 | 66.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7202 | 72.02% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.6345 | 63.45% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7507 | 75.07% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7153 | 71.53% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8615 | 86.15% |
| Acute Oral Toxicity (c) | III | 0.6536 | 65.36% |
| Estrogen receptor binding | + | 0.7847 | 78.47% |
| Androgen receptor binding | + | 0.7167 | 71.67% |
| Thyroid receptor binding | + | 0.7205 | 72.05% |
| Glucocorticoid receptor binding | + | 0.7183 | 71.83% |
| Aromatase binding | + | 0.6526 | 65.26% |
| PPAR gamma | + | 0.6775 | 67.75% |
| Honey bee toxicity | - | 0.8236 | 82.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9866 | 98.66% |
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 | 99.43% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.61% | 99.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.03% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.46% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.22% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.56% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.90% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.10% | 86.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.08% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.26% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.49% | 85.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.76% | 98.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.42% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.02% | 90.00% |
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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| PubChem | 11235780 |
| LOTUS | LTS0041679 |
| wikiData | Q104946634 |