(3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-Hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
| Internal ID | d90a7aad-9a59-4a18-b592-1a249ae48bbb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one |
| SMILES (Canonical) | CCCC=CCC1CC=CC=C(C=CC=CC(CC=C(C=CC=CC(=O)N1)C)O)C |
| SMILES (Isomeric) | CCC/C=C/CC1C/C=C/C=C(/C=C/C=C\C(C/C=C(/C=C/C=C/C(=O)N1)\C)O)\C |
| InChI | InChI=1S/C27H37NO2/c1-4-5-6-7-17-25-18-11-8-14-23(2)15-9-12-19-26(29)22-21-24(3)16-10-13-20-27(30)28-25/h6-16,19-21,25-26,29H,4-5,17-18,22H2,1-3H3,(H,28,30)/b7-6+,11-8+,15-9+,16-10+,19-12-,20-13+,23-14+,24-21+ |
| InChI Key | UMYFIUGQWGBKLX-MMJNJZBSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H37NO2 |
| Molecular Weight | 407.60 g/mol |
| Exact Mass | 407.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.05 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-Hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one |
![2D Structure of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-Hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/562a3950-8606-11ee-8260-3b5780adc567.jpg "2D Structure of (3E,5E,7E,11Z,13E,15E,17E)-20-[(E)-Hex-2-enyl]-10-hydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5703 | 57.03% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4760 | 47.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9759 | 97.59% |
| P-glycoprotein inhibitior | + | 0.7736 | 77.36% |
| P-glycoprotein substrate | - | 0.5250 | 52.50% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | + | 0.5553 | 55.53% |
| CYP2C9 inhibition | - | 0.6828 | 68.28% |
| CYP2C19 inhibition | - | 0.6822 | 68.22% |
| CYP2D6 inhibition | - | 0.8950 | 89.50% |
| CYP1A2 inhibition | - | 0.6336 | 63.36% |
| CYP2C8 inhibition | - | 0.6712 | 67.12% |
| CYP inhibitory promiscuity | - | 0.8189 | 81.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5661 | 56.61% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.9567 | 95.67% |
| Skin irritation | - | 0.7186 | 71.86% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9288 | 92.88% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5874 | 58.74% |
| Acute Oral Toxicity (c) | III | 0.6964 | 69.64% |
| Estrogen receptor binding | + | 0.7052 | 70.52% |
| Androgen receptor binding | - | 0.6411 | 64.11% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.5776 | 57.76% |
| Aromatase binding | + | 0.5796 | 57.96% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6243 | 62.43% |
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 | 96.18% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.60% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.37% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.70% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.34% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.87% | 91.11% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 85.48% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.55% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.96% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.86% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.12% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 100.00% |
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 | 10409139 |
| LOTUS | LTS0242016 |
| wikiData | Q77495007 |