21-Hydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-3,23,24-trione
| Internal ID | d859a7bd-3c41-4d86-a53d-4e93c397cf17 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 21-hydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-3,23,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H39NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,22-26,37H,10-11,13-15H2,1-5H3,(H,33,36) |
| InChI Key | DJXHULBSNKVOCR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H39NO5 |
| Molecular Weight | 517.70 g/mol |
| Exact Mass | 517.28282334 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 21-Hydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-3,23,24-trione](https://plantaedb.com/storage/docs/compounds/2023/11/dfa6f1b0-86a7-11ee-976c-9d235832733d.jpg "2D Structure of 21-Hydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-3,23,24-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6809 | 68.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5208 | 52.08% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8658 | 86.58% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9101 | 91.01% |
| P-glycoprotein inhibitior | + | 0.7107 | 71.07% |
| P-glycoprotein substrate | + | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8054 | 80.54% |
| CYP3A4 inhibition | - | 0.8395 | 83.95% |
| CYP2C9 inhibition | - | 0.7252 | 72.52% |
| CYP2C19 inhibition | - | 0.7585 | 75.85% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8087 | 80.87% |
| CYP2C8 inhibition | + | 0.5351 | 53.51% |
| CYP inhibitory promiscuity | - | 0.6756 | 67.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Danger | 0.3994 | 39.94% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9242 | 92.42% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7420 | 74.20% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.8271 | 82.71% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | II | 0.3373 | 33.73% |
| Estrogen receptor binding | + | 0.7213 | 72.13% |
| Androgen receptor binding | + | 0.7531 | 75.31% |
| Thyroid receptor binding | + | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | + | 0.7558 | 75.58% |
| PPAR gamma | + | 0.6532 | 65.32% |
| Honey bee toxicity | - | 0.7859 | 78.59% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.50% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.62% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.98% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.83% | 97.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.00% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.98% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.06% | 93.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.70% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.94% | 88.56% |
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 | 162999673 |
| LOTUS | LTS0005909 |
| wikiData | Q105104024 |