Microporenic acid E
| Internal ID | 54025e64-1e66-4046-9986-a5b9487c7a7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCOC(C(CC(=O)O)C(=O)O)C(=O)O)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)/C)/C)C |
| InChI | InChI=1S/C21H32O7/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-19(21(26)27)17(20(24)25)13-18(22)23/h7,9,11,17,19H,5-6,8,10,12-13H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/b15-9+,16-11+/t17-,19+/m0/s1 |
| InChI Key | WNCOHPCRBBRDAX-KSTWPOFPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H32O7 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| (1R,2S)-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propane-1,2,3-tricarboxylic acid |
| Microporenate e |
| (1R,2S)-1-(((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy)propane-1,2,3-tricarboxylate |
| (1R,2S)-1-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylic acid |
| (1R,2S)-1-{[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}propane-1,2,3-tricarboxylate |
| RefChem:158767 |
| CHEMBL4286878 |
| CHEBI:209032 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9363 | 93.63% |
| Caco-2 | - | 0.7166 | 71.66% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8274 | 82.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6152 | 61.52% |
| P-glycoprotein inhibitior | - | 0.5949 | 59.49% |
| P-glycoprotein substrate | - | 0.9041 | 90.41% |
| CYP3A4 substrate | - | 0.5089 | 50.89% |
| CYP2C9 substrate | + | 0.6594 | 65.94% |
| CYP2D6 substrate | - | 0.8865 | 88.65% |
| CYP3A4 inhibition | - | 0.7037 | 70.37% |
| CYP2C9 inhibition | - | 0.7725 | 77.25% |
| CYP2C19 inhibition | - | 0.8391 | 83.91% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.7802 | 78.02% |
| CYP2C8 inhibition | - | 0.8932 | 89.32% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6752 | 67.52% |
| Eye corrosion | - | 0.9420 | 94.20% |
| Eye irritation | - | 0.8803 | 88.03% |
| Skin irritation | - | 0.7354 | 73.54% |
| Skin corrosion | - | 0.9879 | 98.79% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5570 | 55.70% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8013 | 80.13% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8169 | 81.69% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5180 | 51.80% |
| Acute Oral Toxicity (c) | IV | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.5944 | 59.44% |
| Androgen receptor binding | - | 0.5660 | 56.60% |
| Thyroid receptor binding | + | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.5750 | 57.50% |
| Aromatase binding | - | 0.5153 | 51.53% |
| PPAR gamma | + | 0.7039 | 70.39% |
| Honey bee toxicity | - | 0.8420 | 84.20% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 0.9721 | 97.21% |
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 | 96.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.86% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.41% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.13% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.21% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
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 | 139589921 |
| LOTUS | LTS0015056 |
| wikiData | Q105308991 |