7-(6-Amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-3-hydroxy-2,4,6-trimethyl-7-oxohept-5-enoic acid
| Internal ID | a1c83f55-f153-4fa6-aaf1-208ea23cbde0 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 7-(6-amino-2-hydroxy-3-methyl-5,8-dioxonaphthalen-1-yl)-3-hydroxy-2,4,6-trimethyl-7-oxohept-5-enoic acid |
| SMILES (Canonical) | CC1=CC2=C(C(=O)C=C(C2=O)N)C(=C1O)C(=O)C(=CC(C)C(C(C)C(=O)O)O)C |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)C=C(C2=O)N)C(=C1O)C(=O)C(=CC(C)C(C(C)C(=O)O)O)C |
| InChI | InChI=1S/C21H23NO7/c1-8(17(24)11(4)21(28)29)5-9(2)18(25)16-15-12(6-10(3)19(16)26)20(27)13(22)7-14(15)23/h5-8,11,17,24,26H,22H2,1-4H3,(H,28,29) |
| InChI Key | JXBHTGKVYMFQBT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H23NO7 |
| Molecular Weight | 401.40 g/mol |
| Exact Mass | 401.14745207 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.6675 | 66.75% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5482 | 54.82% |
| OATP2B1 inhibitior | + | 0.5723 | 57.23% |
| OATP1B1 inhibitior | + | 0.8608 | 86.08% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7202 | 72.02% |
| P-glycoprotein inhibitior | - | 0.7374 | 73.74% |
| P-glycoprotein substrate | - | 0.6598 | 65.98% |
| CYP3A4 substrate | + | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.7609 | 76.09% |
| CYP2C9 inhibition | - | 0.7169 | 71.69% |
| CYP2C19 inhibition | - | 0.6255 | 62.55% |
| CYP2D6 inhibition | - | 0.7881 | 78.81% |
| CYP1A2 inhibition | - | 0.5278 | 52.78% |
| CYP2C8 inhibition | - | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8620 | 86.20% |
| Carcinogenicity (trinary) | Non-required | 0.4490 | 44.90% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9280 | 92.80% |
| Skin irritation | - | 0.8154 | 81.54% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7487 | 74.87% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5387 | 53.87% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5703 | 57.03% |
| Acute Oral Toxicity (c) | III | 0.6496 | 64.96% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | - | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | + | 0.7664 | 76.64% |
| Aromatase binding | - | 0.5185 | 51.85% |
| PPAR gamma | + | 0.6517 | 65.17% |
| Honey bee toxicity | - | 0.8952 | 89.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9762 | 97.62% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.44% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.05% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.79% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.01% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.58% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.86% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.79% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.84% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.99% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.57% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.46% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.13% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
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 | 162965204 |
| LOTUS | LTS0068863 |
| wikiData | Q105136499 |