3-chloro-4-O-demethylmicrophyllinic acid
| Internal ID | fb9bbb04-5d46-4669-9422-d63c523c8c6f |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 4-[3-chloro-2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy-2-hydroxy-6-(2-oxoheptyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H33ClO9/c1-3-5-7-9-18(30)11-16-13-20(15-21(32)23(16)27(35)36)38-28(37)24-17(12-19(31)10-8-6-4-2)14-22(33)25(29)26(24)34/h13-15,32-34H,3-12H2,1-2H3,(H,35,36) |
| InChI Key | BPJDVGBAAABJDD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H33ClO9 |
| Molecular Weight | 549.00 g/mol |
| Exact Mass | 548.1813103 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| CHEBI:213090 |
| 4-[3-chloro-2,4-dihydroxy-6-(2-oxoheptyl)benzoyl]oxy-2-hydroxy-6-(2-oxoheptyl)benzoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.8054 | 80.54% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8983 | 89.83% |
| OATP2B1 inhibitior | - | 0.5716 | 57.16% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.8647 | 86.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9477 | 94.77% |
| P-glycoprotein inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein substrate | - | 0.7594 | 75.94% |
| CYP3A4 substrate | + | 0.5643 | 56.43% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8878 | 88.78% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | + | 0.5884 | 58.84% |
| CYP2C19 inhibition | - | 0.5395 | 53.95% |
| CYP2D6 inhibition | - | 0.7899 | 78.99% |
| CYP1A2 inhibition | - | 0.5760 | 57.60% |
| CYP2C8 inhibition | + | 0.7883 | 78.83% |
| CYP inhibitory promiscuity | + | 0.5100 | 51.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7141 | 71.41% |
| Carcinogenicity (trinary) | Non-required | 0.7204 | 72.04% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8142 | 81.42% |
| Skin irritation | - | 0.7370 | 73.70% |
| Skin corrosion | - | 0.8744 | 87.44% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6863 | 68.63% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6426 | 64.26% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5460 | 54.60% |
| Acute Oral Toxicity (c) | II | 0.5457 | 54.57% |
| Estrogen receptor binding | + | 0.7475 | 74.75% |
| Androgen receptor binding | + | 0.7794 | 77.94% |
| Thyroid receptor binding | - | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.6850 | 68.50% |
| Aromatase binding | + | 0.5970 | 59.70% |
| PPAR gamma | + | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.24% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.18% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.18% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.77% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 88.95% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.60% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.62% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.85% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.72% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.31% | 94.42% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.79% | 96.95% |
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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| PubChem | 101109462 |
| LOTUS | LTS0098312 |
| wikiData | Q77559718 |