Pyrenulic acid I
| Internal ID | fb39b483-cffc-4e9f-a3eb-b125b025b323 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | (2E,4E)-5-[(1R,2R,4S,5R,10R,11R,12R,13R,15R,16R,20S)-11,12-dihydroxy-2,7,16,20-tetramethyl-3,14,19-trioxapentacyclo[9.9.0.02,4.05,10.015,20]icos-7-en-13-yl]penta-2,4-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O7/c1-14-9-10-17-16(13-14)22-25(4,33-22)23-24(3)21(15(2)11-12-31-24)32-18(20(29)26(17,23)30)7-5-6-8-19(27)28/h5-9,15-18,20-23,29-30H,10-13H2,1-4H3,(H,27,28)/b7-5+,8-6+/t15-,16-,17-,18-,20-,21-,22+,23-,24-,25+,26+/m1/s1 |
| InChI Key | IMBCJIVTDCKBCY-JYNMXDDLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H36O7 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| (2E,4E)-5-[(1R,2R,4S,5R,10R,11R,12R,13R,15R,16R,20S)-11,12-dihydroxy-2,7,16,20-tetramethyl-3,14,19-trioxapentacyclo[9.9.0.02,4.05,10.015,20]icos-7-en-13-yl]penta-2,4-dienoic acid |
| (2E,4E)-5-((1R,2R,4S,5R,10R,11R,12R,13R,15R,16R,20S)-11,12-dihydroxy-2,7,16,20-tetramethyl-3,14,19-trioxapentacyclo(9.9.0.02,4.05,10.015,20)icos-7-en-13-yl)penta-2,4-dienoic acid |
| RefChem:177534 |
| CHEBI:215165 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8928 | 89.28% |
| Caco-2 | - | 0.7531 | 75.31% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7718 | 77.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8755 | 87.55% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.7033 | 70.33% |
| P-glycoprotein inhibitior | - | 0.5526 | 55.26% |
| P-glycoprotein substrate | - | 0.5475 | 54.75% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8932 | 89.32% |
| CYP3A4 inhibition | - | 0.9191 | 91.91% |
| CYP2C9 inhibition | - | 0.8485 | 84.85% |
| CYP2C19 inhibition | - | 0.8508 | 85.08% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.6627 | 66.27% |
| CYP2C8 inhibition | + | 0.6423 | 64.23% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5835 | 58.35% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9659 | 96.59% |
| Skin irritation | - | 0.5602 | 56.02% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.7019 | 70.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5638 | 56.38% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8248 | 82.48% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5601 | 56.01% |
| Acute Oral Toxicity (c) | III | 0.5300 | 53.00% |
| Estrogen receptor binding | + | 0.6864 | 68.64% |
| Androgen receptor binding | + | 0.7126 | 71.26% |
| Thyroid receptor binding | + | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.6454 | 64.54% |
| Aromatase binding | + | 0.6797 | 67.97% |
| PPAR gamma | + | 0.5644 | 56.44% |
| Honey bee toxicity | - | 0.7903 | 79.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9565 | 95.65% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.61% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.51% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.90% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.14% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.36% | 97.50% |
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 | 146683974 |
| LOTUS | LTS0165462 |
| wikiData | Q105115576 |