Ramalinolic acid
| Internal ID | 0e22a07d-303c-4db5-9db8-5df79e4c0f56 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2,4-dihydroxy-3-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-pentylbenzoic acid |
| SMILES (Canonical) | CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)O |
| SMILES (Isomeric) | CCCCCC1=CC(=C(C(=C1C(=O)O)O)OC(=O)C2=C(C=C(C=C2O)OC)CCC)O |
| InChI | InChI=1S/C23H28O8/c1-4-6-7-9-14-11-17(25)21(20(26)19(14)22(27)28)31-23(29)18-13(8-5-2)10-15(30-3)12-16(18)24/h10-12,24-26H,4-9H2,1-3H3,(H,27,28) |
| InChI Key | OBTGVDPYKOUXDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O8 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| Ramalinolic acid |
| 2,4-Dihydroxy-3-[(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy]-6-pentylbenzoic acid |
| DTXSID401135632 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8977 | 89.77% |
| Caco-2 | + | 0.5404 | 54.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8426 | 84.26% |
| OATP2B1 inhibitior | - | 0.7112 | 71.12% |
| OATP1B1 inhibitior | + | 0.8483 | 84.83% |
| OATP1B3 inhibitior | - | 0.2780 | 27.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein inhibitior | - | 0.4746 | 47.46% |
| P-glycoprotein substrate | - | 0.7223 | 72.23% |
| CYP3A4 substrate | + | 0.5351 | 53.51% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.5909 | 59.09% |
| CYP2C9 inhibition | + | 0.5497 | 54.97% |
| CYP2C19 inhibition | - | 0.5438 | 54.38% |
| CYP2D6 inhibition | - | 0.7493 | 74.93% |
| CYP1A2 inhibition | - | 0.5400 | 54.00% |
| CYP2C8 inhibition | + | 0.7644 | 76.44% |
| CYP inhibitory promiscuity | - | 0.6084 | 60.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.7197 | 71.97% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.6174 | 61.74% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3774 | 37.74% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8521 | 85.21% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5338 | 53.38% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5807 | 58.07% |
| Acute Oral Toxicity (c) | III | 0.4855 | 48.55% |
| Estrogen receptor binding | + | 0.7602 | 76.02% |
| Androgen receptor binding | + | 0.6924 | 69.24% |
| Thyroid receptor binding | - | 0.5251 | 52.51% |
| Glucocorticoid receptor binding | + | 0.7361 | 73.61% |
| Aromatase binding | + | 0.6310 | 63.10% |
| PPAR gamma | + | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.9077 | 90.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5040 | 50.40% |
| 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 | 96.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.43% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.08% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.95% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.16% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.98% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 85.96% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.23% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.46% | 91.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.93% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.75% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.00% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
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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| There are no matching plants. |
| PubChem | 12314881 |
| LOTUS | LTS0143569 |
| wikiData | Q77373812 |