2,5,7,11-Tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.12,10.03,8]icosa-3(8),4,6-triene-9,13,20-trione
| Internal ID | ed27113d-a12f-4a6e-8629-f2d549f7aaee |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2,5,7,11-tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.12,10.03,8]icosa-3(8),4,6-triene-9,13,20-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O8/c1-9-3-2-4-10-7-19(26,8-14(23)28-9)16-17(24)15-12(20(10,27)18(16)25)5-11(21)6-13(15)22/h5-6,9-10,16,21-22,26-27H,2-4,7-8H2,1H3 |
| InChI Key | SULZYUZOGJXPLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2,5,7,11-Tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.12,10.03,8]icosa-3(8),4,6-triene-9,13,20-trione](https://plantaedb.com/storage/docs/compounds/2023/11/ea222f20-8627-11ee-965c-69bd99fd27f2.jpg "2D Structure of 2,5,7,11-Tetrahydroxy-15-methyl-14-oxatetracyclo[9.7.1.12,10.03,8]icosa-3(8),4,6-triene-9,13,20-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9449 | 94.49% |
| Caco-2 | - | 0.7418 | 74.18% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7079 | 70.79% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.8658 | 86.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8893 | 88.93% |
| BSEP inhibitior | - | 0.6609 | 66.09% |
| P-glycoprotein inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein substrate | - | 0.6832 | 68.32% |
| CYP3A4 substrate | + | 0.6300 | 63.00% |
| CYP2C9 substrate | + | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.6628 | 66.28% |
| CYP2C9 inhibition | - | 0.9080 | 90.80% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.5131 | 51.31% |
| CYP2C8 inhibition | - | 0.6691 | 66.91% |
| CYP inhibitory promiscuity | - | 0.9783 | 97.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6017 | 60.17% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9328 | 93.28% |
| Skin irritation | - | 0.5246 | 52.46% |
| Skin corrosion | - | 0.8774 | 87.74% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7915 | 79.15% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6170 | 61.70% |
| skin sensitisation | - | 0.8782 | 87.82% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7102 | 71.02% |
| Acute Oral Toxicity (c) | III | 0.5571 | 55.71% |
| Estrogen receptor binding | + | 0.7956 | 79.56% |
| Androgen receptor binding | + | 0.6445 | 64.45% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.7425 | 74.25% |
| Aromatase binding | + | 0.6572 | 65.72% |
| PPAR gamma | + | 0.5745 | 57.45% |
| Honey bee toxicity | - | 0.8873 | 88.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 98.13% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.65% | 93.40% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.16% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.51% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.33% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.94% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.05% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.43% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.65% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.26% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.19% | 96.09% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.35% | 96.12% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.45% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.28% | 93.04% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.82% | 80.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.23% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.81% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162814805 |
| LOTUS | LTS0053579 |
| wikiData | Q104197659 |