Decarboxy-2'-O-methylnorimbricaric acid
| Internal ID | 924e2d54-846d-4445-a111-d24357cb7972 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-methoxy-5-propylphenyl) 2,4-dihydroxy-6-pentylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O5/c1-4-6-7-9-16-12-17(23)13-20(24)21(16)22(25)27-19-11-15(8-5-2)10-18(14-19)26-3/h10-14,23-24H,4-9H2,1-3H3 |
| InChI Key | MWHUTAVRYIBHAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9548 | 95.48% |
| Caco-2 | + | 0.7311 | 73.11% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8537 | 85.37% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.8176 | 81.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5619 | 56.19% |
| P-glycoprotein inhibitior | + | 0.6589 | 65.89% |
| P-glycoprotein substrate | - | 0.5604 | 56.04% |
| CYP3A4 substrate | + | 0.5703 | 57.03% |
| CYP2C9 substrate | - | 0.6240 | 62.40% |
| CYP2D6 substrate | - | 0.8300 | 83.00% |
| CYP3A4 inhibition | - | 0.5156 | 51.56% |
| CYP2C9 inhibition | + | 0.6775 | 67.75% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.7324 | 73.24% |
| CYP1A2 inhibition | + | 0.5447 | 54.47% |
| CYP2C8 inhibition | + | 0.7895 | 78.95% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7634 | 76.34% |
| Carcinogenicity (trinary) | Non-required | 0.7365 | 73.65% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.7081 | 70.81% |
| Skin irritation | - | 0.7735 | 77.35% |
| Skin corrosion | - | 0.8972 | 89.72% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7550 | 75.50% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5260 | 52.60% |
| skin sensitisation | - | 0.8339 | 83.39% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5586 | 55.86% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4008 | 40.08% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.7705 | 77.05% |
| Thyroid receptor binding | + | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.8241 | 82.41% |
| Aromatase binding | + | 0.7635 | 76.35% |
| PPAR gamma | + | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7360 | 73.60% |
| 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 | 97.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.78% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.72% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.55% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.85% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.08% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.34% | 94.73% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.56% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.11% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.71% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.87% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 84.73% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.24% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.80% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.79% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.23% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.69% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86191598 |
| LOTUS | LTS0152108 |
| wikiData | Q77514180 |