(10Z,13Z,16Z,19Z,22Z)-1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]pentacosa-10,13,16,19,22-pentaen-1-one
| Internal ID | 0520a93e-311a-400e-8e28-9083f301ce97 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (10Z,13Z,16Z,19Z,22Z)-1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]pentacosa-10,13,16,19,22-pentaen-1-one |
| SMILES (Canonical) | CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)C1=CC=C(N1)CO |
| SMILES (Isomeric) | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)C1=CC=C(N1)CO |
| InChI | InChI=1S/C30H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)29-26-25-28(27-32)31-29/h3-4,6-7,9-10,12-13,15-16,25-26,31-32H,2,5,8,11,14,17-24,27H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15- |
| InChI Key | AGJPNPDYGCAODE-JLNKQSITSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H45NO2 |
| Molecular Weight | 451.70 g/mol |
| Exact Mass | 451.345029678 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 8.40 |
| Atomic LogP (AlogP) | 8.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of (10Z,13Z,16Z,19Z,22Z)-1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]pentacosa-10,13,16,19,22-pentaen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/10z13z16z19z22z-1-5-hydroxymethyl-1h-pyrrol-2-ylpentacosa-1013161922-pentaen-1-one.jpg "2D Structure of (10Z,13Z,16Z,19Z,22Z)-1-[5-(hydroxymethyl)-1H-pyrrol-2-yl]pentacosa-10,13,16,19,22-pentaen-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7786 | 77.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5556 | 55.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7215 | 72.15% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | + | 0.7155 | 71.55% |
| P-glycoprotein substrate | - | 0.7855 | 78.55% |
| CYP3A4 substrate | - | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 0.6205 | 62.05% |
| CYP2D6 substrate | - | 0.8060 | 80.60% |
| CYP3A4 inhibition | - | 0.8499 | 84.99% |
| CYP2C9 inhibition | - | 0.7589 | 75.89% |
| CYP2C19 inhibition | - | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.7864 | 78.64% |
| CYP1A2 inhibition | - | 0.6539 | 65.39% |
| CYP2C8 inhibition | - | 0.7994 | 79.94% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6432 | 64.32% |
| Eye corrosion | - | 0.9679 | 96.79% |
| Eye irritation | - | 0.8438 | 84.38% |
| Skin irritation | - | 0.7464 | 74.64% |
| Skin corrosion | - | 0.8660 | 86.60% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8633 | 86.33% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5773 | 57.73% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8427 | 84.27% |
| Acute Oral Toxicity (c) | III | 0.7192 | 71.92% |
| Estrogen receptor binding | + | 0.7839 | 78.39% |
| Androgen receptor binding | - | 0.7352 | 73.52% |
| Thyroid receptor binding | - | 0.5118 | 51.18% |
| Glucocorticoid receptor binding | + | 0.6454 | 64.54% |
| Aromatase binding | + | 0.5308 | 53.08% |
| PPAR gamma | + | 0.5698 | 56.98% |
| Honey bee toxicity | - | 0.9740 | 97.40% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5155 | 51.55% |
| Fish aquatic toxicity | - | 0.8174 | 81.74% |
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 | 96.74% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.22% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.38% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.33% | 93.99% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 88.74% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.64% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.63% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.26% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10742252 |
| LOTUS | LTS0192694 |
| wikiData | Q104911819 |