3,5-dichloro-2'-O-methylnorhyperlatolic acid
| Internal ID | c4d370bf-a420-4c44-856f-7c443375427a |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-(3,5-dichloro-2,4-dihydroxy-6-pentylbenzoyl)oxy-2-heptyl-6-methoxybenzoic acid |
| SMILES (Canonical) | CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O |
| SMILES (Isomeric) | CCCCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C(=C(C(=C2O)Cl)O)Cl)CCCCC)OC)C(=O)O |
| InChI | InChI=1S/C27H34Cl2O7/c1-4-6-8-9-11-12-16-14-17(15-19(35-3)20(16)26(32)33)36-27(34)21-18(13-10-7-5-2)22(28)25(31)23(29)24(21)30/h14-15,30-31H,4-13H2,1-3H3,(H,32,33) |
| InChI Key | BPQUEBHOIAJDQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34Cl2O7 |
| Molecular Weight | 541.50 g/mol |
| Exact Mass | 540.1681588 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 7.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9556 | 95.56% |
| Caco-2 | - | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8796 | 87.96% |
| OATP2B1 inhibitior | - | 0.7153 | 71.53% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.8077 | 80.77% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9243 | 92.43% |
| P-glycoprotein inhibitior | + | 0.6474 | 64.74% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.6188 | 61.88% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6634 | 66.34% |
| CYP2C9 inhibition | + | 0.5125 | 51.25% |
| CYP2C19 inhibition | - | 0.5910 | 59.10% |
| CYP2D6 inhibition | - | 0.8109 | 81.09% |
| CYP1A2 inhibition | - | 0.5985 | 59.85% |
| CYP2C8 inhibition | + | 0.8488 | 84.88% |
| CYP inhibitory promiscuity | - | 0.5392 | 53.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7141 | 71.41% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8702 | 87.02% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.8876 | 88.76% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7612 | 76.12% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7086 | 70.86% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.5022 | 50.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6153 | 61.53% |
| Acute Oral Toxicity (c) | II | 0.5086 | 50.86% |
| Estrogen receptor binding | + | 0.8309 | 83.09% |
| Androgen receptor binding | + | 0.7514 | 75.14% |
| Thyroid receptor binding | + | 0.5783 | 57.83% |
| Glucocorticoid receptor binding | + | 0.8128 | 81.28% |
| Aromatase binding | + | 0.8075 | 80.75% |
| PPAR gamma | + | 0.7218 | 72.18% |
| Honey bee toxicity | - | 0.9280 | 92.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5369 | 53.69% |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.49% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.77% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.90% | 92.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.28% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.44% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 89.37% | 90.71% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 88.26% | 95.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.54% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.22% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.92% | 97.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.53% | 92.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.54% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.15% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584416 |
| LOTUS | LTS0037571 |
| wikiData | Q77368585 |