4-(2-Carboxy-3-heptyl-5-methoxyphenoxy)-2-heptyl-6-hydroxybenzoic acid
| Internal ID | 50d865f7-e4b5-49f2-bd61-16ae0c57664c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 4-(2-carboxy-3-heptyl-5-methoxyphenoxy)-2-heptyl-6-hydroxybenzoic acid |
| SMILES (Canonical) | CCCCCCCC1=C(C(=CC(=C1)OC2=CC(=CC(=C2C(=O)O)CCCCCCC)OC)O)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC1=C(C(=CC(=C1)OC2=CC(=CC(=C2C(=O)O)CCCCCCC)OC)O)C(=O)O |
| InChI | InChI=1S/C29H40O7/c1-4-6-8-10-12-14-20-17-23(18-24(30)26(20)28(31)32)36-25-19-22(35-3)16-21(27(25)29(33)34)15-13-11-9-7-5-2/h16-19,30H,4-15H2,1-3H3,(H,31,32)(H,33,34) |
| InChI Key | TYTNPQRDQCMOMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9408 | 94.08% |
| Caco-2 | - | 0.6362 | 63.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8955 | 89.55% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.9100 | 91.00% |
| OATP1B3 inhibitior | - | 0.2175 | 21.75% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9452 | 94.52% |
| P-glycoprotein inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein substrate | - | 0.7459 | 74.59% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6306 | 63.06% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | + | 0.5467 | 54.67% |
| CYP2C9 inhibition | - | 0.5175 | 51.75% |
| CYP2C19 inhibition | - | 0.5129 | 51.29% |
| CYP2D6 inhibition | - | 0.7910 | 79.10% |
| CYP1A2 inhibition | - | 0.5083 | 50.83% |
| CYP2C8 inhibition | + | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.5934 | 59.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7934 | 79.34% |
| Carcinogenicity (trinary) | Non-required | 0.7612 | 76.12% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7863 | 78.63% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.8963 | 89.63% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8216 | 82.16% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5527 | 55.27% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5364 | 53.64% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7159 | 71.59% |
| Acute Oral Toxicity (c) | II | 0.4430 | 44.30% |
| Estrogen receptor binding | + | 0.7304 | 73.04% |
| Androgen receptor binding | + | 0.7418 | 74.18% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.6981 | 69.81% |
| Aromatase binding | + | 0.6154 | 61.54% |
| PPAR gamma | + | 0.6359 | 63.59% |
| Honey bee toxicity | - | 0.9547 | 95.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6494 | 64.94% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.29% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.65% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.47% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.33% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 89.71% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.49% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.86% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.57% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.05% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.85% | 94.42% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.36% | 97.29% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.63% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.23% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163076279 |
| LOTUS | LTS0215908 |
| wikiData | Q105267731 |