4,11,12,13,14-Pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
| Internal ID | 5229d4b0-7ab7-4ca0-84d6-0babb36cf04b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones |
| IUPAC Name | 4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O9/c1-14(23)11(20)12(21)15-10(19)8-6(3-5(24-2)4-7(8)17)9(18)16(15,25-15)13(14)22/h3-4,11-13,17,20-23H,1-2H3 |
| InChI Key | IGQRNPSFVHAGKN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O9 |
| Molecular Weight | 352.29 g/mol |
| Exact Mass | 352.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.87 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,11,12,13,14-Pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/874d8e80-8603-11ee-90e1-ef6b27105006.jpg "2D Structure of 4,11,12,13,14-Pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9104 | 91.04% |
| Caco-2 | - | 0.7440 | 74.40% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5242 | 52.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8706 | 87.06% |
| P-glycoprotein inhibitior | - | 0.8423 | 84.23% |
| P-glycoprotein substrate | - | 0.8527 | 85.27% |
| CYP3A4 substrate | + | 0.5983 | 59.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.5647 | 56.47% |
| CYP2C9 inhibition | - | 0.9377 | 93.77% |
| CYP2C19 inhibition | - | 0.8384 | 83.84% |
| CYP2D6 inhibition | - | 0.8744 | 87.44% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7957 | 79.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.6160 | 61.60% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.7860 | 78.60% |
| Skin irritation | - | 0.6531 | 65.31% |
| Skin corrosion | - | 0.8716 | 87.16% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8035 | 80.35% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.7831 | 78.31% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6626 | 66.26% |
| Acute Oral Toxicity (c) | III | 0.5138 | 51.38% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.5450 | 54.50% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | + | 0.6754 | 67.54% |
| PPAR gamma | + | 0.6500 | 65.00% |
| Honey bee toxicity | - | 0.7266 | 72.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8988 | 89.88% |
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 | 99.02% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.36% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.00% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.64% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.97% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.70% | 92.68% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.33% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.01% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.71% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.56% | 97.14% |
| CHEMBL3194 | P02766 | Transthyretin | 83.38% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.10% | 95.93% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.70% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.86% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.44% | 95.89% |
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 | 156238784 |
| LOTUS | LTS0142728 |
| wikiData | Q104168772 |