(1S,2S,5S,6S,8S,11S)-5,11-dihydroxy-9-methoxy-8-methyl-2-[(E)-prop-1-enyl]-7-oxa-9-azatricyclo[6.2.1.01,6]undec-3-en-10-one
| Internal ID | 2c77dfef-5883-4c56-8769-446885b0eab3 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones |
| IUPAC Name | (1S,2S,5S,6S,8S,11S)-5,11-dihydroxy-9-methoxy-8-methyl-2-[(E)-prop-1-enyl]-7-oxa-9-azatricyclo[6.2.1.01,6]undec-3-en-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO5/c1-4-5-8-6-7-9(16)10-14(8)11(17)13(2,20-10)15(19-3)12(14)18/h4-11,16-17H,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m0/s1 |
| InChI Key | UYPHRYQQVRKGSZ-GHXGKBSHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H19NO5 |
| Molecular Weight | 281.30 g/mol |
| Exact Mass | 281.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,8S,11S)-5,11-dihydroxy-9-methoxy-8-methyl-2-[(E)-prop-1-enyl]-7-oxa-9-azatricyclo[6.2.1.01,6]undec-3-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/cc816000-8213-11ee-8586-f796e84d621d.jpg "2D Structure of (1S,2S,5S,6S,8S,11S)-5,11-dihydroxy-9-methoxy-8-methyl-2-[(E)-prop-1-enyl]-7-oxa-9-azatricyclo[6.2.1.01,6]undec-3-en-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9263 | 92.63% |
| Caco-2 | + | 0.5172 | 51.72% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Plasma membrane | 0.4796 | 47.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.8975 | 89.75% |
| P-glycoprotein substrate | - | 0.7980 | 79.80% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8223 | 82.23% |
| CYP3A4 inhibition | - | 0.8028 | 80.28% |
| CYP2C9 inhibition | - | 0.8165 | 81.65% |
| CYP2C19 inhibition | - | 0.7396 | 73.96% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.8232 | 82.32% |
| CYP2C8 inhibition | - | 0.8608 | 86.08% |
| CYP inhibitory promiscuity | - | 0.7012 | 70.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.3957 | 39.57% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9876 | 98.76% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7575 | 75.75% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8485 | 84.85% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6803 | 68.03% |
| Nephrotoxicity | + | 0.7470 | 74.70% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | - | 0.5285 | 52.85% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5896 | 58.96% |
| Glucocorticoid receptor binding | - | 0.5871 | 58.71% |
| Aromatase binding | - | 0.6880 | 68.80% |
| PPAR gamma | - | 0.5671 | 56.71% |
| Honey bee toxicity | - | 0.6880 | 68.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6017 | 60.17% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.62% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.03% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.26% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.07% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163006833 |
| LOTUS | LTS0192829 |
| wikiData | Q105281773 |