Lagumycin B
| Internal ID | 72447f8c-a823-4b0f-8570-467ec741b0ee |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 1,8-dihydroxy-3-methyl-5H-naphtho[3,2-c]isochromene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H12O5/c1-8-5-9-7-23-18-15(13(9)12(20)6-8)16(21)10-3-2-4-11(19)14(10)17(18)22/h2-6,19-20H,7H2,1H3 |
| InChI Key | YNSBQQDFVFAXHN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H12O5 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9678 | 96.78% |
| Caco-2 | + | 0.5165 | 51.65% |
| Blood Brain Barrier | - | 0.8322 | 83.22% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8090 | 80.90% |
| OATP2B1 inhibitior | - | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5579 | 55.79% |
| P-glycoprotein inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein substrate | - | 0.8796 | 87.96% |
| CYP3A4 substrate | + | 0.5217 | 52.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.7611 | 76.11% |
| CYP2C9 inhibition | + | 0.9169 | 91.69% |
| CYP2C19 inhibition | + | 0.7098 | 70.98% |
| CYP2D6 inhibition | - | 0.6874 | 68.74% |
| CYP1A2 inhibition | + | 0.8607 | 86.07% |
| CYP2C8 inhibition | - | 0.8808 | 88.08% |
| CYP inhibitory promiscuity | + | 0.7275 | 72.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5966 | 59.66% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | + | 0.5845 | 58.45% |
| Skin irritation | - | 0.6709 | 67.09% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8399 | 83.99% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7717 | 77.17% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6650 | 66.50% |
| Acute Oral Toxicity (c) | III | 0.3625 | 36.25% |
| Estrogen receptor binding | + | 0.7936 | 79.36% |
| Androgen receptor binding | + | 0.7757 | 77.57% |
| Thyroid receptor binding | - | 0.7355 | 73.55% |
| Glucocorticoid receptor binding | + | 0.8208 | 82.08% |
| Aromatase binding | - | 0.5597 | 55.97% |
| PPAR gamma | + | 0.7859 | 78.59% |
| Honey bee toxicity | - | 0.9356 | 93.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9694 | 96.94% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.12% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.94% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.81% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.66% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.33% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.15% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.93% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.42% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.81% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.71% | 93.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.70% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.43% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.42% | 94.00% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.35% | 95.72% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.03% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.87% | 96.95% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.63% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.35% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.01% | 96.09% |
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 | 139587086 |
| LOTUS | LTS0147938 |
| wikiData | Q77521206 |