3-Hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid
| Internal ID | bf48efe4-fa3c-4697-aa14-4becaa099be4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | 3-hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H27NO12/c1-11(33)8-13-9-12-4-5-14-19(17(12)24(36)18(13)28(39)31-30(2,10-32)29(40)41)25(37)21-26(38)20-15(43-27(21)22(14)34)6-7-16(42-3)23(20)35/h6-7,9,32,34-37H,4-5,8,10H2,1-3H3,(H,31,39)(H,40,41) |
| InChI Key | CIRUKWHIGGSERO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H27NO12 |
| Molecular Weight | 593.50 g/mol |
| Exact Mass | 593.15332530 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6aa24660-850a-11ee-9ccb-0ff4ee08f9d0.jpg "2D Structure of 3-Hydroxy-2-methyl-2-[[1,7,12,14-tetrahydroxy-11-methoxy-13-oxo-3-(2-oxopropyl)-5,6-dihydronaphtho[1,2-b]xanthene-2-carbonyl]amino]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5654 | 56.54% |
| Caco-2 | - | 0.8666 | 86.66% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4690 | 46.90% |
| OATP2B1 inhibitior | + | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9312 | 93.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | + | 0.6514 | 65.14% |
| P-glycoprotein substrate | + | 0.6491 | 64.91% |
| CYP3A4 substrate | + | 0.6836 | 68.36% |
| CYP2C9 substrate | + | 0.6184 | 61.84% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8524 | 85.24% |
| CYP2C9 inhibition | - | 0.8698 | 86.98% |
| CYP2C19 inhibition | - | 0.8884 | 88.84% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.8099 | 80.99% |
| CYP2C8 inhibition | + | 0.7469 | 74.69% |
| CYP inhibitory promiscuity | - | 0.8367 | 83.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6447 | 64.47% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.8081 | 80.81% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | + | 0.6236 | 62.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3984 | 39.84% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8947 | 89.47% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4943 | 49.43% |
| Acute Oral Toxicity (c) | III | 0.6529 | 65.29% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7103 | 71.03% |
| Thyroid receptor binding | + | 0.5688 | 56.88% |
| Glucocorticoid receptor binding | + | 0.7613 | 76.13% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.7316 | 73.16% |
| Honey bee toxicity | - | 0.7472 | 74.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5923 | 59.23% |
| Fish aquatic toxicity | - | 0.3895 | 38.95% |
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 | 99.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.98% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.96% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.47% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.31% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.08% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.31% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.18% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.56% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.66% | 95.89% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 84.54% | 98.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.80% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.40% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.83% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
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 | 139587367 |
| LOTUS | LTS0052523 |
| wikiData | Q77564456 |