(3E,5E,7E,9R,10R,12S,13Z,15E,17E,19E,22R)-22-[(E)-hex-2-enyl]-9,10,12-trihydroxy-17-methyl-1-azacyclodocosa-3,5,7,13,15,17,19-heptaen-2-one
| Internal ID | 4c9043cf-2e74-4d93-8aba-6c56c458066c |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids |
| IUPAC Name | (3E,5E,7E,9R,10R,12S,13Z,15E,17E,19E,22R)-22-[(E)-hex-2-enyl]-9,10,12-trihydroxy-17-methyl-1-azacyclodocosa-3,5,7,13,15,17,19-heptaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO4/c1-3-4-5-8-17-24-18-13-11-15-23(2)16-12-14-19-25(30)22-27(32)26(31)20-9-6-7-10-21-28(33)29-24/h5-16,19-21,24-27,30-32H,3-4,17-18,22H2,1-2H3,(H,29,33)/b7-6+,8-5+,13-11+,16-12+,19-14-,20-9+,21-10+,23-15+/t24-,25-,26-,27-/m1/s1 |
| InChI Key | VMKRIAILWBEBLR-XDPHRPLNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39NO4 |
| Molecular Weight | 453.60 g/mol |
| Exact Mass | 453.28790873 g/mol |
| Topological Polar Surface Area (TPSA) | 89.80 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7E,9R,10R,12S,13Z,15E,17E,19E,22R)-22-[(E)-hex-2-enyl]-9,10,12-trihydroxy-17-methyl-1-azacyclodocosa-3,5,7,13,15,17,19-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7cde3f70-8255-11ee-9f18-0525ed76b887.jpg "2D Structure of (3E,5E,7E,9R,10R,12S,13Z,15E,17E,19E,22R)-22-[(E)-hex-2-enyl]-9,10,12-trihydroxy-17-methyl-1-azacyclodocosa-3,5,7,13,15,17,19-heptaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9637 | 96.37% |
| Caco-2 | - | 0.7808 | 78.08% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6553 | 65.53% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9178 | 91.78% |
| P-glycoprotein inhibitior | + | 0.6212 | 62.12% |
| P-glycoprotein substrate | + | 0.5838 | 58.38% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8832 | 88.32% |
| CYP3A4 inhibition | - | 0.8935 | 89.35% |
| CYP2C9 inhibition | - | 0.8642 | 86.42% |
| CYP2C19 inhibition | - | 0.8285 | 82.85% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.7993 | 79.93% |
| CYP2C8 inhibition | - | 0.6340 | 63.40% |
| CYP inhibitory promiscuity | - | 0.9534 | 95.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6329 | 63.29% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9617 | 96.17% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8671 | 86.71% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8497 | 84.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6945 | 69.45% |
| Acute Oral Toxicity (c) | III | 0.5988 | 59.88% |
| Estrogen receptor binding | + | 0.6781 | 67.81% |
| Androgen receptor binding | - | 0.6163 | 61.63% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5729 | 57.29% |
| Aromatase binding | - | 0.5252 | 52.52% |
| PPAR gamma | + | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.8562 | 85.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5669 | 56.69% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.52% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.52% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.32% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.47% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.35% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.63% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.01% | 90.00% |
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 | 163053897 |
| LOTUS | LTS0000714 |
| wikiData | Q105289033 |