Prasinic acid
| Internal ID | 3f275274-6f9a-42aa-a607-e9f5d4838a03 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-heptyl-4-(2-heptyl-4,6-dihydroxybenzoyl)oxy-6-hydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O7/c1-3-5-7-9-11-13-19-15-21(29)17-23(30)26(19)28(34)35-22-16-20(14-12-10-8-6-4-2)25(27(32)33)24(31)18-22/h15-18,29-31H,3-14H2,1-2H3,(H,32,33) |
| InChI Key | GJJGHNLSGRQDSD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H38O7 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| CHEMBL2159579 |
| 2-heptyl-4-(2-heptyl-4,6-dihydroxybenzoyl)oxy-6-hydroxybenzoic acid |
| 2-heptyl-4-[(2-heptyl-4,6-dihydroxybenzoyl)oxy]-6-hydroxybenzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9434 | 94.34% |
| Caco-2 | - | 0.7807 | 78.07% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9136 | 91.36% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.9374 | 93.74% |
| OATP1B3 inhibitior | + | 0.8793 | 87.93% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7104 | 71.04% |
| P-glycoprotein inhibitior | + | 0.7084 | 70.84% |
| P-glycoprotein substrate | - | 0.7895 | 78.95% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5523 | 55.23% |
| CYP2D6 substrate | - | 0.8975 | 89.75% |
| CYP3A4 inhibition | + | 0.5176 | 51.76% |
| CYP2C9 inhibition | + | 0.5917 | 59.17% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7460 | 74.60% |
| CYP1A2 inhibition | - | 0.5524 | 55.24% |
| CYP2C8 inhibition | + | 0.6914 | 69.14% |
| CYP inhibitory promiscuity | - | 0.5093 | 50.93% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.7543 | 75.43% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.6408 | 64.08% |
| Skin irritation | - | 0.7578 | 75.78% |
| Skin corrosion | - | 0.8421 | 84.21% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7136 | 71.36% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6200 | 62.00% |
| skin sensitisation | - | 0.8434 | 84.34% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7076 | 70.76% |
| Acute Oral Toxicity (c) | II | 0.4244 | 42.44% |
| Estrogen receptor binding | + | 0.7715 | 77.15% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | - | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | + | 0.6127 | 61.27% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6594 | 65.94% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 95.68% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.43% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.21% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.64% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.48% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 89.06% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.24% | 97.29% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.23% | 96.12% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.63% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.45% | 94.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.13% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.10% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.87% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14179260 |
| LOTUS | LTS0251901 |
| wikiData | Q105009431 |