3-Hydroxy-21-methoxy-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-23,24-dione
| Internal ID | 1b76692f-cd3a-4825-b5ca-ec5b9bd671bc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 3-hydroxy-21-methoxy-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-23,24-dione |
| SMILES (Canonical) | CC1CC(C2C3C4C(C2(C1)C)C(=CC5(C4C(=O)C6(CC5O)CC(CC7=CC=C(O3)C=C7)(NC6=O)OC)C)C)C |
| SMILES (Isomeric) | CC1CC(C2C3C4C(C2(C1)C)C(=CC5(C4C(=O)C6(CC5O)CC(CC7=CC=C(O3)C=C7)(NC6=O)OC)C)C)C |
| InChI | InChI=1S/C33H43NO5/c1-17-11-18(2)25-27-23-24(31(25,5)12-17)19(3)13-30(4)22(35)15-32(28(36)26(23)30)16-33(38-6,34-29(32)37)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,35H,11-12,14-16H2,1-6H3,(H,34,37) |
| InChI Key | ZQWRYWUCSVPDSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H43NO5 |
| Molecular Weight | 533.70 g/mol |
| Exact Mass | 533.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-21-methoxy-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-23,24-dione](https://plantaedb.com/storage/docs/compounds/2023/11/daf22c20-857b-11ee-91cd-c5897adee02d.jpg "2D Structure of 3-Hydroxy-21-methoxy-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-23,24-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | - | 0.6873 | 68.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5008 | 50.08% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8618 | 86.18% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8553 | 85.53% |
| P-glycoprotein inhibitior | + | 0.7365 | 73.65% |
| P-glycoprotein substrate | + | 0.6808 | 68.08% |
| CYP3A4 substrate | + | 0.7140 | 71.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7933 | 79.33% |
| CYP3A4 inhibition | - | 0.7425 | 74.25% |
| CYP2C9 inhibition | - | 0.7389 | 73.89% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.8019 | 80.19% |
| CYP2C8 inhibition | + | 0.5901 | 59.01% |
| CYP inhibitory promiscuity | - | 0.6046 | 60.46% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4364 | 43.64% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7582 | 75.82% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | + | 0.5217 | 52.17% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5338 | 53.38% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5670 | 56.70% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5839 | 58.39% |
| Acute Oral Toxicity (c) | II | 0.3817 | 38.17% |
| Estrogen receptor binding | + | 0.7376 | 73.76% |
| Androgen receptor binding | + | 0.7557 | 75.57% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.8209 | 82.09% |
| Aromatase binding | + | 0.7562 | 75.62% |
| PPAR gamma | + | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.7116 | 71.16% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 | 98.52% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.15% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.66% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.19% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.72% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.17% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.28% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.10% | 97.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.68% | 91.49% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.45% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.85% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.31% | 93.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.09% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.05% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.04% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.02% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815474 |
| LOTUS | LTS0172489 |
| wikiData | Q105381806 |