2-[[2-(3,5-Dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino]benzoic acid
| Internal ID | 9d3c3763-ba73-46d7-861b-e54cafbee3ed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-[[2-(3,5-dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino]benzoic acid |
| SMILES (Canonical) | CC1C(C(C(=O)C(C(CC(=O)OC1C2=CC(=CC(=C2)O)O)O)C)C)NC3=CC=CC=C3C(=O)O |
| SMILES (Isomeric) | CC1C(C(C(=O)C(C(CC(=O)OC1C2=CC(=CC(=C2)O)O)O)C)C)NC3=CC=CC=C3C(=O)O |
| InChI | InChI=1S/C25H29NO8/c1-12-20(29)11-21(30)34-24(15-8-16(27)10-17(28)9-15)14(3)22(13(2)23(12)31)26-19-7-5-4-6-18(19)25(32)33/h4-10,12-14,20,22,24,26-29H,11H2,1-3H3,(H,32,33) |
| InChI Key | FJQZRIZEYZKFCA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29NO8 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[[2-(3,5-Dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-35-dihydroxyphenyl-8-hydroxy-357-trimethyl-610-dioxooxecan-4-ylaminobenzoic-acid.jpg "2D Structure of 2-[[2-(3,5-Dihydroxyphenyl)-8-hydroxy-3,5,7-trimethyl-6,10-dioxooxecan-4-yl]amino]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9590 | 95.90% |
| Caco-2 | - | 0.7461 | 74.61% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4469 | 44.69% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8122 | 81.22% |
| P-glycoprotein inhibitior | + | 0.5839 | 58.39% |
| P-glycoprotein substrate | - | 0.5762 | 57.62% |
| CYP3A4 substrate | + | 0.5093 | 50.93% |
| CYP2C9 substrate | + | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8348 | 83.48% |
| CYP3A4 inhibition | + | 0.5180 | 51.80% |
| CYP2C9 inhibition | - | 0.6901 | 69.01% |
| CYP2C19 inhibition | - | 0.7425 | 74.25% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | - | 0.7645 | 76.45% |
| CYP2C8 inhibition | + | 0.6071 | 60.71% |
| CYP inhibitory promiscuity | - | 0.7403 | 74.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8822 | 88.22% |
| Carcinogenicity (trinary) | Non-required | 0.5176 | 51.76% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | - | 0.8395 | 83.95% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8217 | 82.17% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.9099 | 90.99% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6513 | 65.13% |
| Acute Oral Toxicity (c) | III | 0.7085 | 70.85% |
| Estrogen receptor binding | - | 0.4907 | 49.07% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.7209 | 72.09% |
| Aromatase binding | - | 0.5256 | 52.56% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9037 | 90.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 98.25% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.05% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.27% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.83% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.57% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.60% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.03% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.98% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.47% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.93% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.25% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.32% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.70% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.15% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.94% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163091856 |
| LOTUS | LTS0197763 |
| wikiData | Q103819063 |