7-Acetyl-seco-dihydropyrenophorin
| Internal ID | b70d58ff-b41f-43ef-b142-41abe340cfe8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (E,7R)-7-[(E,4S,7R)-7-acetyloxy-4-hydroxyoct-2-enoyl]oxy-4-oxooct-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O8/c1-12(25-14(3)19)4-6-16(21)9-11-18(24)26-13(2)5-7-15(20)8-10-17(22)23/h8-13,16,21H,4-7H2,1-3H3,(H,22,23)/b10-8+,11-9+/t12-,13-,16+/m1/s1 |
| InChI Key | KYDNYEGAUYICTF-ZAPCSRIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H26O8 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9472 | 94.72% |
| Caco-2 | - | 0.7886 | 78.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7203 | 72.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6005 | 60.05% |
| P-glycoprotein inhibitior | - | 0.5197 | 51.97% |
| P-glycoprotein substrate | - | 0.7635 | 76.35% |
| CYP3A4 substrate | + | 0.5207 | 52.07% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.8262 | 82.62% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9518 | 95.18% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.7960 | 79.60% |
| CYP2C8 inhibition | - | 0.9285 | 92.85% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6715 | 67.15% |
| Carcinogenicity (trinary) | Non-required | 0.7607 | 76.07% |
| Eye corrosion | - | 0.6460 | 64.60% |
| Eye irritation | - | 0.9598 | 95.98% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.8642 | 86.42% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6773 | 67.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7441 | 74.41% |
| skin sensitisation | - | 0.7178 | 71.78% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9244 | 92.44% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6022 | 60.22% |
| Acute Oral Toxicity (c) | III | 0.9109 | 91.09% |
| Estrogen receptor binding | - | 0.4767 | 47.67% |
| Androgen receptor binding | - | 0.7566 | 75.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6619 | 66.19% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7288 | 72.88% |
| Honey bee toxicity | - | 0.7303 | 73.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8317 | 83.17% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.95% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.60% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.78% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.83% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.90% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.38% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.86% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.86% | 82.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.84% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25067797 |
| LOTUS | LTS0074496 |
| wikiData | Q77505136 |