Pyrenulic acid B
| Internal ID | 383c3d05-4794-4e71-9dc9-beadcf61ccc4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-3,6-dimethyl-2-[(E,4R)-4-methylhex-2-en-2-yl]-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | CCC(C)C=C(C)C1C(C2CC=C(CC2C=C1C)C)C=CC=CC=CC(=O)O |
| SMILES (Isomeric) | CC[C@@H](C)/C=C(\C)/[C@H]1[C@H]([C@@H]2CC=C(C[C@H]2C=C1C)C)/C=C/C=C/C=C/C(=O)O |
| InChI | InChI=1S/C26H36O2/c1-6-18(2)15-20(4)26-21(5)17-22-16-19(3)13-14-23(22)24(26)11-9-7-8-10-12-25(27)28/h7-13,15,17-18,22-24,26H,6,14,16H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+,20-15+/t18-,22+,23-,24+,26-/m1/s1 |
| InChI Key | NPJNYFGRKDZAEC-IARGCXMMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H36O2 |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEMBL5184673 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6267 | 62.67% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5305 | 53.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9671 | 96.71% |
| P-glycoprotein inhibitior | + | 0.6687 | 66.87% |
| P-glycoprotein substrate | - | 0.5141 | 51.41% |
| CYP3A4 substrate | + | 0.5865 | 58.65% |
| CYP2C9 substrate | - | 0.7717 | 77.17% |
| CYP2D6 substrate | - | 0.9095 | 90.95% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | - | 0.8132 | 81.32% |
| CYP2C19 inhibition | - | 0.8130 | 81.30% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.7386 | 73.86% |
| CYP2C8 inhibition | - | 0.5762 | 57.62% |
| CYP inhibitory promiscuity | - | 0.5442 | 54.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6913 | 69.13% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.5261 | 52.61% |
| Skin corrosion | - | 0.9391 | 93.91% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8468 | 84.68% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | + | 0.6854 | 68.54% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5201 | 52.01% |
| Acute Oral Toxicity (c) | III | 0.8368 | 83.68% |
| Estrogen receptor binding | + | 0.6265 | 62.65% |
| Androgen receptor binding | + | 0.5278 | 52.78% |
| Thyroid receptor binding | + | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.6738 | 67.38% |
| Aromatase binding | - | 0.4906 | 49.06% |
| PPAR gamma | - | 0.5463 | 54.63% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.88% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.84% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.97% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.55% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.51% | 93.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.08% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.49% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
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 | 101884052 |
| LOTUS | LTS0268952 |
| wikiData | Q77374292 |