Secalonic acid J
| Internal ID | a6577763-e7dd-4828-aac7-a9635dcd00f3 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | methyl (4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H30O14/c1-11-10-17-21(27(39)22-14(33)6-8-18(35)31(22,46-17)29(41)43-3)25(37)19(11)13-5-7-16-20(24(13)36)26(38)23-15(34)9-12(2)28(40)32(23,45-16)30(42)44-4/h5,7,10,12,18,28,35-40H,6,8-9H2,1-4H3/t12-,18+,28+,31-,32+/m0/s1 |
| InChI Key | WIZZCXFBFFCTSY-RYGOELPRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| CHEMBL4204125 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9281 | 92.81% |
| Caco-2 | - | 0.8191 | 81.91% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6458 | 64.58% |
| OATP2B1 inhibitior | - | 0.5722 | 57.22% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8321 | 83.21% |
| BSEP inhibitior | + | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein substrate | + | 0.6115 | 61.15% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8532 | 85.32% |
| CYP3A4 inhibition | - | 0.7765 | 77.65% |
| CYP2C9 inhibition | - | 0.7493 | 74.93% |
| CYP2C19 inhibition | - | 0.8135 | 81.35% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | - | 0.8073 | 80.73% |
| CYP2C8 inhibition | + | 0.7059 | 70.59% |
| CYP inhibitory promiscuity | - | 0.8093 | 80.93% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4870 | 48.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8986 | 89.86% |
| Skin irritation | - | 0.7242 | 72.42% |
| Skin corrosion | - | 0.9251 | 92.51% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5334 | 53.34% |
| skin sensitisation | - | 0.8504 | 85.04% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7416 | 74.16% |
| Acute Oral Toxicity (c) | I | 0.5777 | 57.77% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.5498 | 54.98% |
| Glucocorticoid receptor binding | + | 0.7369 | 73.69% |
| Aromatase binding | + | 0.7164 | 71.64% |
| PPAR gamma | + | 0.6510 | 65.10% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9637 | 96.37% |
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 | 99.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.83% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.13% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.51% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.36% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.48% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.14% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.35% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.26% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.24% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.54% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.52% | 99.15% |
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 | 145977304 |
| LOTUS | LTS0271084 |
| wikiData | Q105306633 |