Lachnone B
| Internal ID | 57f76800-bf8b-411c-abae-ccc4b3cbb402 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 3,5-dihydroxy-7-(hydroxymethyl)-2-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C(=O)C2=C(C=C(C=C2O1)CO)O)O |
| SMILES (Isomeric) | CC1=C(C(=O)C2=C(C=C(C=C2O1)CO)O)O |
| InChI | InChI=1S/C11H10O5/c1-5-10(14)11(15)9-7(13)2-6(4-12)3-8(9)16-5/h2-3,12-14H,4H2,1H3 |
| InChI Key | QVEAUJZPGPUBRC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL496847 |
| CHEBI:211781 |
| DTXSID301176893 |
| 903893-00-5 |
| 3,5-dihydroxy-7-(hydroxymethyl)-2-methylchromen-4-one |
| 3,5-Dihydroxy-7-(hydroxymethyl)-2-methyl-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9151 | 91.51% |
| Caco-2 | - | 0.8034 | 80.34% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7442 | 74.42% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.7888 | 78.88% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein inhibitior | - | 0.9429 | 94.29% |
| P-glycoprotein substrate | - | 0.8954 | 89.54% |
| CYP3A4 substrate | - | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.6117 | 61.17% |
| CYP2D6 substrate | - | 0.8556 | 85.56% |
| CYP3A4 inhibition | - | 0.7623 | 76.23% |
| CYP2C9 inhibition | + | 0.7129 | 71.29% |
| CYP2C19 inhibition | - | 0.5707 | 57.07% |
| CYP2D6 inhibition | - | 0.8795 | 87.95% |
| CYP1A2 inhibition | + | 0.7885 | 78.85% |
| CYP2C8 inhibition | - | 0.7237 | 72.37% |
| CYP inhibitory promiscuity | + | 0.6571 | 65.71% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 0.9149 | 91.49% |
| Skin irritation | - | 0.6590 | 65.90% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.5336 | 53.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8492 | 84.92% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8628 | 86.28% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7895 | 78.95% |
| Acute Oral Toxicity (c) | III | 0.4887 | 48.87% |
| Estrogen receptor binding | - | 0.5446 | 54.46% |
| Androgen receptor binding | + | 0.6054 | 60.54% |
| Thyroid receptor binding | - | 0.8030 | 80.30% |
| Glucocorticoid receptor binding | + | 0.7699 | 76.99% |
| Aromatase binding | - | 0.5572 | 55.72% |
| PPAR gamma | + | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.9517 | 95.17% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8111 | 81.11% |
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 | 96.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.56% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.67% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.02% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.56% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.57% | 93.65% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.20% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 82.03% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.80% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.66% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.63% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11701337 |
| LOTUS | LTS0214142 |
| wikiData | Q77521439 |