3-acetyl-4a-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
| Internal ID | 67ea3be6-9332-4f11-9489-e28673622c0e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3-acetyl-4a-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4,6,7-trihydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione |
| SMILES (Canonical) | CC1C(C(CC(O1)OC23C(CC4=C(C2=O)C(=C5C(=C4)C=CC=C5O)O)C(C(=O)C(=C3O)C(=O)C)OC)O)O |
| SMILES (Isomeric) | CC1C(C(CC(O1)OC23C(CC4=C(C2=O)C(=C5C(=C4)C=CC=C5O)O)C(C(=O)C(=C3O)C(=O)C)OC)O)O |
| InChI | InChI=1S/C27H28O11/c1-10(28)18-23(33)24(36-3)14-8-13-7-12-5-4-6-15(29)19(12)22(32)20(13)26(35)27(14,25(18)34)38-17-9-16(30)21(31)11(2)37-17/h4-7,11,14,16-17,21,24,29-32,34H,8-9H2,1-3H3 |
| InChI Key | RXVOEVIYZVKULV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H28O11 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8319 | 83.19% |
| Caco-2 | - | 0.8022 | 80.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 0.7037 | 70.37% |
| OATP1B1 inhibitior | + | 0.8335 | 83.35% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9062 | 90.62% |
| P-glycoprotein inhibitior | - | 0.4504 | 45.04% |
| P-glycoprotein substrate | + | 0.6267 | 62.67% |
| CYP3A4 substrate | + | 0.7018 | 70.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8663 | 86.63% |
| CYP3A4 inhibition | - | 0.8264 | 82.64% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.8277 | 82.77% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.6599 | 65.99% |
| CYP2C8 inhibition | + | 0.5656 | 56.56% |
| CYP inhibitory promiscuity | - | 0.8816 | 88.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5200 | 52.00% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.7297 | 72.97% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | + | 0.6163 | 61.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4625 | 46.25% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8051 | 80.51% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5198 | 51.98% |
| Acute Oral Toxicity (c) | III | 0.3307 | 33.07% |
| Estrogen receptor binding | + | 0.8494 | 84.94% |
| Androgen receptor binding | + | 0.6456 | 64.56% |
| Thyroid receptor binding | - | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.7716 | 77.16% |
| Aromatase binding | + | 0.5481 | 54.81% |
| PPAR gamma | + | 0.6991 | 69.91% |
| Honey bee toxicity | - | 0.7113 | 71.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9587 | 95.87% |
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 | 99.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.38% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.68% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.17% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.70% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.07% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.29% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.26% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.14% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.68% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.83% | 96.39% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.49% | 85.11% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.01% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.81% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.68% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.09% | 92.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.53% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.33% | 97.33% |
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 | 85368094 |
| LOTUS | LTS0037107 |
| wikiData | Q105247313 |