4,5,6,7-Tetrahydroxy-3-(3-oxohexyl)naphthalene-1,2-dione
| Internal ID | 11cb3203-9fd3-44fb-8ca6-aa7115cb1e01 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 4,5,6,7-tetrahydroxy-3-(3-oxohexyl)naphthalene-1,2-dione |
| SMILES (Canonical) | CCCC(=O)CCC1=C(C2=C(C(=C(C=C2C(=O)C1=O)O)O)O)O |
| SMILES (Isomeric) | CCCC(=O)CCC1=C(C2=C(C(=C(C=C2C(=O)C1=O)O)O)O)O |
| InChI | InChI=1S/C16H16O7/c1-2-3-7(17)4-5-8-12(19)11-9(14(21)13(8)20)6-10(18)15(22)16(11)23/h6,18-19,22-23H,2-5H2,1H3 |
| InChI Key | YWEXSQSHOHKNLX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O7 |
| Molecular Weight | 320.29 g/mol |
| Exact Mass | 320.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9654 | 96.54% |
| Caco-2 | - | 0.6030 | 60.30% |
| Blood Brain Barrier | - | 0.6879 | 68.79% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8234 | 82.34% |
| OATP2B1 inhibitior | - | 0.5618 | 56.18% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8088 | 80.88% |
| BSEP inhibitior | - | 0.9275 | 92.75% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.8357 | 83.57% |
| CYP3A4 substrate | - | 0.5208 | 52.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8403 | 84.03% |
| CYP3A4 inhibition | - | 0.6622 | 66.22% |
| CYP2C9 inhibition | - | 0.7267 | 72.67% |
| CYP2C19 inhibition | - | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | + | 0.6506 | 65.06% |
| CYP2C8 inhibition | - | 0.6044 | 60.44% |
| CYP inhibitory promiscuity | - | 0.6506 | 65.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Non-required | 0.6367 | 63.67% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.7037 | 70.37% |
| Skin irritation | - | 0.6464 | 64.64% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6303 | 63.03% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5055 | 50.55% |
| skin sensitisation | - | 0.6052 | 60.52% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8145 | 81.45% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7166 | 71.66% |
| Acute Oral Toxicity (c) | III | 0.4736 | 47.36% |
| Estrogen receptor binding | + | 0.6204 | 62.04% |
| Androgen receptor binding | + | 0.6147 | 61.47% |
| Thyroid receptor binding | - | 0.7398 | 73.98% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | - | 0.6105 | 61.05% |
| PPAR gamma | + | 0.6947 | 69.47% |
| Honey bee toxicity | - | 0.9694 | 96.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.05% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.58% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.75% | 99.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.33% | 95.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.32% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.12% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.55% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.01% | 90.00% |
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 | 135538096 |
| LOTUS | LTS0206961 |
| wikiData | Q105366499 |