[9-(4,5-Dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate
| Internal ID | 89e0085e-ecca-4061-baab-7a49a3418b40 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | [9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O15/c1-12-8-21(49-22-10-20(45-5)27(38)14(3)47-22)34(44)25-24(31(42)32(48-15(4)35)33(34,43)11-12)30(41)23-17(29(25)40)7-6-16(28(23)39)19-9-18(36)26(37)13(2)46-19/h6-8,13-14,18-22,24-27,31-32,36-39,42-44H,9-11H2,1-5H3 |
| InChI Key | NDCOCJKBIUGIMB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H44O15 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [9-(4,5-Dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7a01df0-87c7-11ee-b3f5-a7a447e0192e.jpg "2D Structure of [9-(4,5-Dihydroxy-6-methyloxan-2-yl)-4a,6,8,12b-tetrahydroxy-1-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methyl-7,12-dioxo-1,4,5,6,6a,12a-hexahydrobenzo[a]anthracen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9328 | 93.28% |
| Caco-2 | - | 0.8759 | 87.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4252 | 42.52% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.9038 | 90.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8127 | 81.27% |
| P-glycoprotein inhibitior | + | 0.6838 | 68.38% |
| P-glycoprotein substrate | + | 0.8018 | 80.18% |
| CYP3A4 substrate | + | 0.7465 | 74.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | - | 0.7964 | 79.64% |
| CYP2C9 inhibition | - | 0.8352 | 83.52% |
| CYP2C19 inhibition | - | 0.8571 | 85.71% |
| CYP2D6 inhibition | - | 0.8971 | 89.71% |
| CYP1A2 inhibition | - | 0.8452 | 84.52% |
| CYP2C8 inhibition | + | 0.6247 | 62.47% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5259 | 52.59% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.7005 | 70.05% |
| Skin corrosion | - | 0.9236 | 92.36% |
| Ames mutagenesis | + | 0.6463 | 64.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5297 | 52.97% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8334 | 83.34% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7179 | 71.79% |
| Acute Oral Toxicity (c) | I | 0.4526 | 45.26% |
| Estrogen receptor binding | + | 0.8133 | 81.33% |
| Androgen receptor binding | + | 0.7123 | 71.23% |
| Thyroid receptor binding | - | 0.5533 | 55.33% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | + | 0.6621 | 66.21% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.7023 | 70.23% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 98.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.68% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.33% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.12% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.98% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.69% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.31% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.24% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.87% | 95.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.36% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.81% | 91.49% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.72% | 90.93% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.72% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.18% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.45% | 97.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.26% | 83.10% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.20% | 94.42% |
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 | 139587403 |
| LOTUS | LTS0250533 |
| wikiData | Q77565298 |