2,5-Etheno-7,10-methano-6H-fluoreno[9,1-bc]-1,8-oxaazacyclotetradecine-9,11(10H,12H)-dione, 12-ethenyl-7,8,11a,14a,14b,15,16,17,18,18a,18b,18c-dodecahydro-7-hydroxy-16-methyl-
| Internal ID | ee0a96bb-7e6f-4811-af2f-8d1b4c683e4e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 13-ethenyl-19-hydroxy-7-methyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione |
| SMILES (Canonical) | CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6(CC(C4=O)C(=O)N6)O)C=C5)C=C |
| SMILES (Isomeric) | CC1CCC2C(C1)C3C=CC(C4C3C2OC5=CC=C(CC6(CC(C4=O)C(=O)N6)O)C=C5)C=C |
| InChI | InChI=1S/C28H33NO4/c1-3-17-7-11-19-21-12-15(2)4-10-20(21)26-24(19)23(17)25(30)22-14-28(32,29-27(22)31)13-16-5-8-18(33-26)9-6-16/h3,5-9,11,15,17,19-24,26,32H,1,4,10,12-14H2,2H3,(H,29,31) |
| InChI Key | VGNDUPFGVMMKPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO4 |
| Molecular Weight | 447.60 g/mol |
| Exact Mass | 447.24095853 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL14101270 |
| 13-ethenyl-19-hydroxy-7-methyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione |
![2D Structure of 2,5-Etheno-7,10-methano-6H-fluoreno[9,1-bc]-1,8-oxaazacyclotetradecine-9,11(10H,12H)-dione, 12-ethenyl-7,8,11a,14a,14b,15,16,17,18,18a,18b,18c-dodecahydro-7-hydroxy-16-methyl-](https://plantaedb.com/storage/docs/compounds/2023/11/3b569850-85d4-11ee-9f22-2dcc19d98dae.jpg "2D Structure of 2,5-Etheno-7,10-methano-6H-fluoreno[9,1-bc]-1,8-oxaazacyclotetradecine-9,11(10H,12H)-dione, 12-ethenyl-7,8,11a,14a,14b,15,16,17,18,18a,18b,18c-dodecahydro-7-hydroxy-16-methyl-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.6877 | 68.77% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6674 | 66.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7572 | 75.72% |
| BSEP inhibitior | - | 0.4931 | 49.31% |
| P-glycoprotein inhibitior | + | 0.6218 | 62.18% |
| P-glycoprotein substrate | + | 0.5141 | 51.41% |
| CYP3A4 substrate | + | 0.6623 | 66.23% |
| CYP2C9 substrate | - | 0.6130 | 61.30% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.7170 | 71.70% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | - | 0.8112 | 81.12% |
| CYP2D6 inhibition | - | 0.8720 | 87.20% |
| CYP1A2 inhibition | - | 0.8450 | 84.50% |
| CYP2C8 inhibition | - | 0.5621 | 56.21% |
| CYP inhibitory promiscuity | - | 0.8877 | 88.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4744 | 47.44% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9768 | 97.68% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5640 | 56.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8381 | 83.81% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.6406 | 64.06% |
| Estrogen receptor binding | + | 0.6529 | 65.29% |
| Androgen receptor binding | + | 0.6922 | 69.22% |
| Thyroid receptor binding | - | 0.5704 | 57.04% |
| Glucocorticoid receptor binding | + | 0.5675 | 56.75% |
| Aromatase binding | + | 0.5875 | 58.75% |
| PPAR gamma | + | 0.6117 | 61.17% |
| Honey bee toxicity | - | 0.7307 | 73.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9588 | 95.88% |
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 | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.71% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.34% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.68% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.78% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.60% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.19% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.29% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.54% | 94.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.80% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16727715 |
| LOTUS | LTS0176928 |
| wikiData | Q104199360 |