methyl (1S,3S,4S,4aS,9aR)-7-[(5R,6R,8R,8aS,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate
| Internal ID | 1d9dd9ea-4686-4377-98c6-e91e2cee25e4 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | methyl (1S,3S,4S,4aS,9aR)-7-[(5R,6R,8R,8aS,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate |
| SMILES (Canonical) | CC1CC(C2(C(=O)C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)OC6(C(C(CC(C6(C5=O)O)O)C)O)C(=O)OC)O)OC2(C1O)C(=O)OC)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@H]([C@]2(C(=O)C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@H]([C@H](C[C@@H]([C@@]6(C5=O)O)O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O)O |
| InChI | InChI=1S/C32H34O16/c1-11-9-17(33)29(43)25(39)19-15(47-31(29,23(11)37)27(41)45-3)7-5-13(21(19)35)14-6-8-16-20(22(14)36)26(40)30(44)18(34)10-12(2)24(38)32(30,48-16)28(42)46-4/h5-8,11-12,17-18,23-24,33-38,43-44H,9-10H2,1-4H3/t11-,12+,17-,18+,23-,24+,29-,30+,31-,32-/m1/s1 |
| InChI Key | MYMKJFHZZZNEBS-XPDKJQAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H34O16 |
| Molecular Weight | 674.60 g/mol |
| Exact Mass | 674.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -1.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3S,4S,4aS,9aR)-7-[(5R,6R,8R,8aS,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/41fed170-853e-11ee-ab9f-5b44384654b0.jpg "2D Structure of methyl (1S,3S,4S,4aS,9aR)-7-[(5R,6R,8R,8aS,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-1,4,8,9a-tetrahydroxy-3-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-4a-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8339 | 83.39% |
| Caco-2 | - | 0.8561 | 85.61% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5052 | 50.52% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8880 | 88.80% |
| P-glycoprotein inhibitior | + | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.6129 | 61.29% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8332 | 83.32% |
| CYP3A4 inhibition | - | 0.8273 | 82.73% |
| CYP2C9 inhibition | - | 0.9795 | 97.95% |
| CYP2C19 inhibition | - | 0.9667 | 96.67% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.9261 | 92.61% |
| CYP2C8 inhibition | - | 0.6236 | 62.36% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5183 | 51.83% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7756 | 77.56% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5359 | 53.59% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.7886 | 78.86% |
| Thyroid receptor binding | + | 0.5930 | 59.30% |
| Glucocorticoid receptor binding | + | 0.7240 | 72.40% |
| Aromatase binding | + | 0.6522 | 65.22% |
| PPAR gamma | + | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.8923 | 89.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9237 | 92.37% |
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 | 99.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.25% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.67% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.86% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.41% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.39% | 97.79% |
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 | 162980881 |
| LOTUS | LTS0226719 |
| wikiData | Q105175035 |