Desertorin A
| Internal ID | 52e14234-de99-4469-81d5-fb45555e6341 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins |
| IUPAC Name | 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-6-yl)-4-methoxy-5-methylchromen-2-one |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)O |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C3O)OC(=O)C=C4OC)C)O |
| InChI | InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3 |
| InChI Key | PRMZXICFBUXBCX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O8 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| M-desertorin A |
| CHEBI:146002 |
| 110325-63-8 |
| 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-[6,8'-bi-1-benzopyran]-2,2'-dione |
| 7,7'-dihydroxy-4,4'-dimethoxy-5,5'-dimethyl-2H,2'H-[6,8'-bichromene]-2,2'-dione |
| 7-hydroxy-8-(7-hydroxy-4-methoxy-5-methyl-2-oxochromen-6-yl)-4-methoxy-5-methylchromen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9426 | 94.26% |
| Caco-2 | + | 0.7076 | 70.76% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8566 | 85.66% |
| OATP2B1 inhibitior | - | 0.7135 | 71.35% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.8647 | 86.47% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7044 | 70.44% |
| P-glycoprotein inhibitior | + | 0.6567 | 65.67% |
| P-glycoprotein substrate | - | 0.8318 | 83.18% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6417 | 64.17% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.9266 | 92.66% |
| CYP2C9 inhibition | - | 0.7207 | 72.07% |
| CYP2C19 inhibition | - | 0.9263 | 92.63% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.7765 | 77.65% |
| CYP2C8 inhibition | + | 0.4926 | 49.26% |
| CYP inhibitory promiscuity | - | 0.6830 | 68.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9513 | 95.13% |
| Carcinogenicity (trinary) | Non-required | 0.4770 | 47.70% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.5865 | 58.65% |
| Skin irritation | - | 0.7880 | 78.80% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6929 | 69.29% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9684 | 96.84% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7654 | 76.54% |
| Acute Oral Toxicity (c) | II | 0.4952 | 49.52% |
| Estrogen receptor binding | + | 0.8242 | 82.42% |
| Androgen receptor binding | + | 0.7111 | 71.11% |
| Thyroid receptor binding | + | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.8021 | 80.21% |
| Aromatase binding | - | 0.5190 | 51.90% |
| PPAR gamma | + | 0.6195 | 61.95% |
| Honey bee toxicity | - | 0.9109 | 91.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9607 | 96.07% |
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 | 97.75% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.79% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.56% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.29% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.19% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.31% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.41% | 98.95% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 88.01% | 95.70% |
| CHEMBL3194 | P02766 | Transthyretin | 87.62% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.36% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.89% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.42% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.65% | 93.99% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.37% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.53% | 98.75% |
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 | 13871793 |
| LOTUS | LTS0175526 |
| wikiData | Q105213821 |