2-[1,8-Dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
| Internal ID | 0a6075cf-5940-4697-a565-58565755f79f |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O10/c1-10-15(25)5-8-19(33-10)34-16-6-7-17(32-11(16)2)12-3-4-13-20(21(12)28)22(29)14(9-18(26)27)24(31)23(13)30/h3-4,10-11,15-17,19,25,28-29H,5-9H2,1-2H3,(H,26,27) |
| InChI Key | VLGJXBGIKMRIEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H28O10 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[1,8-Dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3a85cfd0-85ab-11ee-badb-4fc9034c9e37.jpg "2D Structure of 2-[1,8-Dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9039 | 90.39% |
| Caco-2 | - | 0.7699 | 76.99% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7202 | 72.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8261 | 82.61% |
| OATP1B3 inhibitior | + | 0.8418 | 84.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7089 | 70.89% |
| P-glycoprotein inhibitior | - | 0.5529 | 55.29% |
| P-glycoprotein substrate | + | 0.5132 | 51.32% |
| CYP3A4 substrate | + | 0.6518 | 65.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.7819 | 78.19% |
| CYP2C9 inhibition | - | 0.6816 | 68.16% |
| CYP2C19 inhibition | - | 0.8226 | 82.26% |
| CYP2D6 inhibition | - | 0.8469 | 84.69% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | + | 0.5250 | 52.50% |
| CYP inhibitory promiscuity | - | 0.6462 | 64.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.7248 | 72.48% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6899 | 68.99% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.6362 | 63.62% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | I | 0.4291 | 42.91% |
| Estrogen receptor binding | + | 0.8485 | 84.85% |
| Androgen receptor binding | + | 0.6788 | 67.88% |
| Thyroid receptor binding | - | 0.5175 | 51.75% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.5882 | 58.82% |
| PPAR gamma | + | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.89% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.68% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.48% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.14% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.39% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.35% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.23% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.55% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.83% | 97.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.80% | 91.49% |
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 | 74396823 |
| LOTUS | LTS0240296 |
| wikiData | Q75065463 |