Desmodol
| Internal ID | 963a7ec2-5b17-440d-b172-1769b8a2ef26 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethylpyrano[2,3-h]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O6/c1-10-18(25)17-15(24)9-16(11-4-5-13(22)14(23)8-11)26-20(17)12-6-7-21(2,3)27-19(10)12/h4-9,22-23,25H,1-3H3 |
| InChI Key | RYSJCVDFCLGDMM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H18O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEBI:189231 |
| LMPK12110730 |
| 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,8,8-trimethylpyrano[2,3-h]chromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | + | 0.5622 | 56.22% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8119 | 81.19% |
| OATP2B1 inhibitior | - | 0.5589 | 55.89% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.9781 | 97.81% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.5656 | 56.56% |
| P-glycoprotein inhibitior | - | 0.4838 | 48.38% |
| P-glycoprotein substrate | - | 0.7225 | 72.25% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | - | 0.6313 | 63.13% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | - | 0.6610 | 66.10% |
| CYP2C9 inhibition | + | 0.5728 | 57.28% |
| CYP2C19 inhibition | + | 0.5398 | 53.98% |
| CYP2D6 inhibition | - | 0.9152 | 91.52% |
| CYP1A2 inhibition | - | 0.5899 | 58.99% |
| CYP2C8 inhibition | + | 0.7713 | 77.13% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5210 | 52.10% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | + | 0.5445 | 54.45% |
| Skin irritation | - | 0.7170 | 71.70% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | + | 0.6036 | 60.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4817 | 48.17% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7914 | 79.14% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8031 | 80.31% |
| Acute Oral Toxicity (c) | III | 0.6386 | 63.86% |
| Estrogen receptor binding | + | 0.9209 | 92.09% |
| Androgen receptor binding | + | 0.8415 | 84.15% |
| Thyroid receptor binding | + | 0.7311 | 73.11% |
| Glucocorticoid receptor binding | + | 0.8790 | 87.90% |
| Aromatase binding | + | 0.7047 | 70.47% |
| PPAR gamma | + | 0.8787 | 87.87% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 99.33% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.78% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.78% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.34% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.74% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.38% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.65% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.02% | 85.30% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.46% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.30% | 85.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.14% | 97.28% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.52% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.51% | 93.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.98% | 95.71% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 80.16% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11100628 |
| LOTUS | LTS0116309 |
| wikiData | Q105248089 |