(3E,5E,7E,10S,11Z,13E,15E,17E,20R)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one
| Internal ID | b8055446-85a0-4a49-a5c4-81965753ae46 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3E,5E,7E,10S,11Z,13E,15E,17E,20R)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one |
| SMILES (Canonical) | CCCC=CC=CCC1CC=CC=C(C=CC=CC(CC=C(C=CC=CC(=O)N1)C)O)C |
| SMILES (Isomeric) | CCC/C=C/C=C/C[C@@H]1C/C=C/C=C(/C=C/C=C\[C@H](C/C=C(/C=C/C=C/C(=O)N1)\C)O)\C |
| InChI | InChI=1S/C29H39NO2/c1-4-5-6-7-8-9-19-27-20-13-10-16-25(2)17-11-14-21-28(31)24-23-26(3)18-12-15-22-29(32)30-27/h6-18,21-23,27-28,31H,4-5,19-20,24H2,1-3H3,(H,30,32)/b7-6+,9-8+,13-10+,17-11+,18-12+,21-14-,22-15+,25-16+,26-23+/t27-,28-/m1/s1 |
| InChI Key | QCDLQCCTHSWPBS-ZFPFCUNHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO2 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3E,5E,7E,10S,11Z,13E,15E,17E,20R)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/d9315890-805b-11ee-a731-eb14e67acb2a.jpg "2D Structure of (3E,5E,7E,10S,11Z,13E,15E,17E,20R)-10-hydroxy-7,15-dimethyl-20-[(2E,4E)-octa-2,4-dienyl]-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 | - | 0.6991 | 69.91% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4511 | 45.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8649 | 86.49% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9811 | 98.11% |
| P-glycoprotein inhibitior | + | 0.8157 | 81.57% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | + | 0.5071 | 50.71% |
| CYP2C9 inhibition | - | 0.6804 | 68.04% |
| CYP2C19 inhibition | - | 0.7295 | 72.95% |
| CYP2D6 inhibition | - | 0.8847 | 88.47% |
| CYP1A2 inhibition | - | 0.6357 | 63.57% |
| CYP2C8 inhibition | - | 0.6362 | 63.62% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7910 | 79.10% |
| Carcinogenicity (trinary) | Non-required | 0.5408 | 54.08% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.7157 | 71.57% |
| Skin corrosion | - | 0.9031 | 90.31% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9604 | 96.04% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8199 | 81.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | + | 0.7068 | 70.68% |
| Androgen receptor binding | - | 0.6396 | 63.96% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.6004 | 60.04% |
| Aromatase binding | - | 0.5051 | 50.51% |
| PPAR gamma | + | 0.7680 | 76.80% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.9048 | 90.48% |
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 | 93.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.94% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.66% | 90.08% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 87.58% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.45% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.66% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.23% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.31% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.29% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.21% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.62% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
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 | 163061238 |
| LOTUS | LTS0250653 |
| wikiData | Q105218166 |