Lachnone D
| Internal ID | c5f5e031-9863-498d-a90d-32a8c2633e95 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | (2R,3S)-3,5-dihydroxy-7-(hydroxymethyl)-2-methyl-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-4-one |
| SMILES (Canonical) | CC1(C(C(=O)C2=C(C=C(C=C2O1)CO)O)O)C3CCC(=O)O3 |
| SMILES (Isomeric) | C[C@@]1([C@@H](C(=O)C2=C(C=C(C=C2O1)CO)O)O)[C@@H]3CCC(=O)O3 |
| InChI | InChI=1S/C15H16O7/c1-15(10-2-3-11(18)21-10)14(20)13(19)12-8(17)4-7(6-16)5-9(12)22-15/h4-5,10,14,16-17,20H,2-3,6H2,1H3/t10-,14+,15-/m0/s1 |
| InChI Key | PAPGAOZQPFDLRG-VQISRLSMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL496848 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9120 | 91.20% |
| Caco-2 | - | 0.6345 | 63.45% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8750 | 87.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7971 | 79.71% |
| P-glycoprotein inhibitior | - | 0.8662 | 86.62% |
| P-glycoprotein substrate | - | 0.8100 | 81.00% |
| CYP3A4 substrate | + | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 0.7775 | 77.75% |
| CYP2D6 substrate | - | 0.8323 | 83.23% |
| CYP3A4 inhibition | - | 0.7953 | 79.53% |
| CYP2C9 inhibition | - | 0.6414 | 64.14% |
| CYP2C19 inhibition | - | 0.8647 | 86.47% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.8200 | 82.00% |
| CYP2C8 inhibition | - | 0.7535 | 75.35% |
| CYP inhibitory promiscuity | - | 0.7616 | 76.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4786 | 47.86% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8182 | 81.82% |
| Skin irritation | - | 0.7121 | 71.21% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | - | 0.5670 | 56.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7613 | 76.13% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5526 | 55.26% |
| Acute Oral Toxicity (c) | III | 0.4237 | 42.37% |
| Estrogen receptor binding | + | 0.8612 | 86.12% |
| Androgen receptor binding | + | 0.6482 | 64.82% |
| Thyroid receptor binding | - | 0.6216 | 62.16% |
| Glucocorticoid receptor binding | + | 0.7825 | 78.25% |
| Aromatase binding | + | 0.5797 | 57.97% |
| PPAR gamma | + | 0.6364 | 63.64% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8352 | 83.52% |
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 | 98.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.44% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.24% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.85% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.93% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.67% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.27% | 90.71% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.69% | 97.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.71% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.55% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.24% | 93.99% |
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 | 11616513 |
| LOTUS | LTS0180657 |
| wikiData | Q105204659 |