(2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
| Internal ID | 1a53ee02-74b7-41d1-84d9-9de0a7cc28a3 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-2-3-4-5-6-7-8-9-13-16-19-18(21)15-12-10-11-14-17-20(22)23-19/h3-4,6-10,12-13,16,18-19,21H,2,5,11,14-15,17H2,1H3/b4-3-,7-6+,9-8+,12-10-,16-13+/t18-,19+/m1/s1 |
| InChI Key | GIUSFFHCRWXSBV-ZKYFOQKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r5z-3-hydroxy-2-1e3e5e8z-undeca-1358-tetraenyl-234789-hexahydrooxecin-10-one.jpg "2D Structure of (2S,3R,5Z)-3-hydroxy-2-[(1E,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | + | 0.5863 | 58.63% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Plasma membrane | 0.4498 | 44.98% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8188 | 81.88% |
| OATP1B3 inhibitior | + | 0.9572 | 95.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein inhibitior | - | 0.5424 | 54.24% |
| P-glycoprotein substrate | - | 0.8430 | 84.30% |
| CYP3A4 substrate | + | 0.5470 | 54.70% |
| CYP2C9 substrate | - | 0.8503 | 85.03% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.9034 | 90.34% |
| CYP2C9 inhibition | - | 0.9516 | 95.16% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.8542 | 85.42% |
| CYP2C8 inhibition | - | 0.8548 | 85.48% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.8561 | 85.61% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5197 | 51.97% |
| Skin corrosion | - | 0.8744 | 87.44% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6533 | 65.33% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.4843 | 48.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7241 | 72.41% |
| Acute Oral Toxicity (c) | III | 0.6821 | 68.21% |
| Estrogen receptor binding | + | 0.8655 | 86.55% |
| Androgen receptor binding | - | 0.7772 | 77.72% |
| Thyroid receptor binding | - | 0.6685 | 66.85% |
| Glucocorticoid receptor binding | - | 0.5605 | 56.05% |
| Aromatase binding | - | 0.5251 | 52.51% |
| PPAR gamma | + | 0.6617 | 66.17% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6661 | 66.61% |
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 | 94.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.88% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.00% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.41% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.18% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
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 | 101199338 |
| LOTUS | LTS0236658 |
| wikiData | Q105009225 |