Dalienxanthone A
| Internal ID | 1c3c98aa-d67a-4e22-8201-6a5f56bcc475 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl 3-hydroxy-8-methoxy-9-oxo-6-(1,3,4-trihydroxybutan-2-yl)xanthene-1-carboxylate |
| SMILES (Canonical) | COC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)C(=O)OC)C(CO)C(CO)O |
| SMILES (Isomeric) | COC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)C(=O)OC)C(CO)C(CO)O |
| InChI | InChI=1S/C20H20O9/c1-27-14-3-9(12(7-21)13(24)8-22)4-15-18(14)19(25)17-11(20(26)28-2)5-10(23)6-16(17)29-15/h3-6,12-13,21-24H,7-8H2,1-2H3 |
| InChI Key | RNFLBLCFLIIFIZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20O9 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5437 | 54.37% |
| Caco-2 | - | 0.6420 | 64.20% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5078 | 50.78% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6108 | 61.08% |
| P-glycoprotein inhibitior | - | 0.5739 | 57.39% |
| P-glycoprotein substrate | + | 0.5089 | 50.89% |
| CYP3A4 substrate | + | 0.5651 | 56.51% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.9307 | 93.07% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | - | 0.8428 | 84.28% |
| CYP2C8 inhibition | - | 0.5632 | 56.32% |
| CYP inhibitory promiscuity | - | 0.9242 | 92.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6815 | 68.15% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.8532 | 85.32% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4510 | 45.10% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.6021 | 60.21% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6900 | 69.00% |
| Acute Oral Toxicity (c) | III | 0.6942 | 69.42% |
| Estrogen receptor binding | + | 0.9214 | 92.14% |
| Androgen receptor binding | + | 0.7258 | 72.58% |
| Thyroid receptor binding | - | 0.5712 | 57.12% |
| Glucocorticoid receptor binding | + | 0.7918 | 79.18% |
| Aromatase binding | + | 0.6120 | 61.20% |
| PPAR gamma | + | 0.7004 | 70.04% |
| Honey bee toxicity | - | 0.8670 | 86.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.7118 | 71.18% |
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 | 98.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.15% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.72% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.19% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.15% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.45% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.14% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.70% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.01% | 81.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.60% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.03% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.91% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.88% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.61% | 86.92% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.47% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122232813 |
| LOTUS | LTS0140816 |
| wikiData | Q104196771 |