Npc236722
| Internal ID | 0162268a-45be-4d5c-b470-8e0264ea580a |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | magnesium 2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H30O16.Mg/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17;/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48);/q;+2/p-2/b10-5+; |
| InChI Key | ANUBYMNVOPVATP-OAZHBLANSA-L |
| Popularity | 111 references in papers |
| Molecular Formula | C36H28MgO16 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.1227765 g/mol |
| Topological Polar Surface Area (TPSA) | 284.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| Npc236722 |
| 122021-74-3 |
| Lithospermate B |
| Monomethyl lithospermate B |
| Magnesium;2-[(E)-3-[3-[1-carboxylato-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoate |
| AKOS040744701 |
| FS-7006 |
| DA-55175 |
| NS00125364 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8255 | 82.55% |
| Caco-2 | - | 0.8970 | 89.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6546 | 65.46% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6714 | 67.14% |
| P-glycoprotein inhibitior | + | 0.7351 | 73.51% |
| P-glycoprotein substrate | - | 0.6601 | 66.01% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8045 | 80.45% |
| CYP2C9 inhibition | + | 0.6170 | 61.70% |
| CYP2C19 inhibition | - | 0.5833 | 58.33% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | - | 0.7121 | 71.21% |
| CYP2C8 inhibition | + | 0.7506 | 75.06% |
| CYP inhibitory promiscuity | - | 0.5411 | 54.11% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.4108 | 41.08% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | + | 0.5746 | 57.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7024 | 70.24% |
| Micronuclear | + | 0.8318 | 83.18% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8264 | 82.64% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7833 | 78.33% |
| Acute Oral Toxicity (c) | III | 0.3956 | 39.56% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.8153 | 81.53% |
| Thyroid receptor binding | - | 0.4887 | 48.87% |
| Glucocorticoid receptor binding | - | 0.4713 | 47.13% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6760 | 67.60% |
| Honey bee toxicity | - | 0.6018 | 60.18% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 99.45% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.46% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.03% | 91.49% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.49% | 89.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.24% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 89.00% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.53% | 96.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.70% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.60% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.88% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.30% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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