2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
| Internal ID | b1317fd9-bc5a-4847-9256-b1894d904953 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides |
| IUPAC Name | 2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3 |
| InChI Key | CKZNKYSWWCSICZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O10 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| CHEBI:181678 |
| 2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione |
![2D Structure of 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/0bdb7270-859f-11ee-bc6e-3fbf514aeca7.jpg "2D Structure of 2,3,4a,8-Tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9534 | 95.34% |
| Caco-2 | - | 0.8090 | 80.90% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6523 | 65.23% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8765 | 87.65% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7819 | 78.19% |
| BSEP inhibitior | + | 0.6958 | 69.58% |
| P-glycoprotein inhibitior | - | 0.5599 | 55.99% |
| P-glycoprotein substrate | + | 0.5893 | 58.93% |
| CYP3A4 substrate | + | 0.7118 | 71.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.7541 | 75.41% |
| CYP2C9 inhibition | - | 0.7750 | 77.50% |
| CYP2C19 inhibition | - | 0.8154 | 81.54% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | - | 0.5694 | 56.94% |
| CYP2C8 inhibition | + | 0.4746 | 47.46% |
| CYP inhibitory promiscuity | - | 0.9100 | 91.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6162 | 61.62% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | - | 0.6229 | 62.29% |
| Skin corrosion | - | 0.8920 | 89.20% |
| Ames mutagenesis | + | 0.7260 | 72.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5946 | 59.46% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5759 | 57.59% |
| Acute Oral Toxicity (c) | III | 0.3242 | 32.42% |
| Estrogen receptor binding | + | 0.8115 | 81.15% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | + | 0.7712 | 77.12% |
| PPAR gamma | + | 0.6768 | 67.68% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.30% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.49% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.01% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.23% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.20% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.97% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.90% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.45% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.10% | 97.79% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.01% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.93% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.68% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.72% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.88% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.30% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.22% | 93.03% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.13% | 96.67% |
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 | 5259861 |
| LOTUS | LTS0251936 |
| wikiData | Q104963068 |