Lachnone C
| Internal ID | bd94793d-9cca-429c-9fcd-c4acb515914a |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (2R)-5-hydroxy-7-(hydroxymethyl)-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c1-15(12-2-3-13(19)20-12)6-10(18)14-9(17)4-8(7-16)5-11(14)21-15/h4-5,12,16-17H,2-3,6-7H2,1H3/t12-,15+/m0/s1 |
| InChI Key | UTMLPTPULBHGMZ-SWLSCSKDSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (2R)-5-hydroxy-7-(hydroxymethyl)-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one |
| (2R)-5-hydroxy-7-(hydroxymethyl)-2-methyl-2-((2S)-5-oxooxolan-2-yl)-3H-chromen-4-one |
| RefChem:152026 |
| CHEMBL502206 |
| CHEBI:204862 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9492 | 94.92% |
| Caco-2 | + | 0.5296 | 52.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8911 | 89.11% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7994 | 79.94% |
| P-glycoprotein inhibitior | - | 0.8964 | 89.64% |
| P-glycoprotein substrate | - | 0.8093 | 80.93% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.7177 | 71.77% |
| CYP2C9 inhibition | - | 0.8009 | 80.09% |
| CYP2C19 inhibition | - | 0.8504 | 85.04% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | - | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.8226 | 82.26% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5182 | 51.82% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.7335 | 73.35% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7456 | 74.56% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9212 | 92.12% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4371 | 43.71% |
| Estrogen receptor binding | + | 0.7678 | 76.78% |
| Androgen receptor binding | + | 0.5630 | 56.30% |
| Thyroid receptor binding | - | 0.7225 | 72.25% |
| Glucocorticoid receptor binding | + | 0.6764 | 67.64% |
| Aromatase binding | + | 0.5776 | 57.76% |
| PPAR gamma | + | 0.7148 | 71.48% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 98.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.36% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.26% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.73% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.38% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.02% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.53% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.34% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.15% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.90% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.21% | 97.50% |
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 | 11536624 |
| LOTUS | LTS0255528 |
| wikiData | Q77420555 |