Hordeumflavin B
| Internal ID | 6eccd104-219b-472f-838e-3b9a63b0913e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones |
| IUPAC Name | 3-dodecanoyl-9a-methyl-6-(3-methylbutyl)-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O5/c1-5-6-7-8-9-10-11-12-13-14-25(30)26-24-18-21-17-22(16-15-20(2)3)33-19-23(21)27(31)29(24,4)34-28(26)32/h20-24,26H,5-19H2,1-4H3 |
| InChI Key | SRIQXLDXMKFZIG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O5 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9799 | 97.99% |
| Caco-2 | - | 0.6283 | 62.83% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8835 | 88.35% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | + | 0.6877 | 68.77% |
| P-glycoprotein substrate | + | 0.5975 | 59.75% |
| CYP3A4 substrate | + | 0.6505 | 65.05% |
| CYP2C9 substrate | + | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8417 | 84.17% |
| CYP3A4 inhibition | - | 0.7866 | 78.66% |
| CYP2C9 inhibition | - | 0.8563 | 85.63% |
| CYP2C19 inhibition | - | 0.8082 | 80.82% |
| CYP2D6 inhibition | - | 0.9493 | 94.93% |
| CYP1A2 inhibition | - | 0.8826 | 88.26% |
| CYP2C8 inhibition | - | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6118 | 61.18% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.8096 | 80.96% |
| Skin irritation | - | 0.7074 | 70.74% |
| Skin corrosion | - | 0.8740 | 87.40% |
| Ames mutagenesis | - | 0.6845 | 68.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6174 | 61.74% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8952 | 89.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7377 | 73.77% |
| Acute Oral Toxicity (c) | III | 0.6824 | 68.24% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | + | 0.6668 | 66.68% |
| Thyroid receptor binding | - | 0.6945 | 69.45% |
| Glucocorticoid receptor binding | + | 0.7292 | 72.92% |
| Aromatase binding | - | 0.5416 | 54.16% |
| PPAR gamma | - | 0.5572 | 55.72% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6853 | 68.53% |
| Fish aquatic toxicity | + | 0.9789 | 97.89% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.05% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.25% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.88% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.59% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.55% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.85% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.14% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.78% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.55% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.03% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.39% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.88% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.66% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.60% | 98.59% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.97% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.47% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.97% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.69% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.98% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.20% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.24% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583528 |
| LOTUS | LTS0265543 |
| wikiData | Q75063580 |