(1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
| Internal ID | 3e3de311-d306-4b18-addc-ed42873a3995 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one |
| SMILES (Canonical) | CCC1C2CC(C(C2C=CCCCCCCCC(=O)O1)O)O |
| SMILES (Isomeric) | CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O)O |
| InChI | InChI=1S/C18H30O4/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18-19,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1 |
| InChI Key | HHGGSGYLANSCRF-RAETWKFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O4 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s12z14s15r16r-2-ethyl-1516-dihydroxy-3-oxabicyclo1230heptadec-12-en-4-one.jpg "2D Structure of (1R,2S,12Z,14S,15R,16R)-2-ethyl-15,16-dihydroxy-3-oxabicyclo[12.3.0]heptadec-12-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9277 | 92.77% |
| Caco-2 | - | 0.5631 | 56.31% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6274 | 62.74% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8683 | 86.83% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5556 | 55.56% |
| P-glycoprotein inhibitior | - | 0.8596 | 85.96% |
| P-glycoprotein substrate | - | 0.8794 | 87.94% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8517 | 85.17% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.7377 | 73.77% |
| CYP2C8 inhibition | - | 0.9120 | 91.20% |
| CYP inhibitory promiscuity | - | 0.9638 | 96.38% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6279 | 62.79% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.6241 | 62.41% |
| Skin corrosion | - | 0.9088 | 90.88% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6449 | 64.49% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7820 | 78.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9124 | 91.24% |
| Acute Oral Toxicity (c) | III | 0.4953 | 49.53% |
| Estrogen receptor binding | + | 0.5616 | 56.16% |
| Androgen receptor binding | - | 0.7573 | 75.73% |
| Thyroid receptor binding | - | 0.5537 | 55.37% |
| Glucocorticoid receptor binding | - | 0.6489 | 64.89% |
| Aromatase binding | - | 0.8527 | 85.27% |
| PPAR gamma | - | 0.5359 | 53.59% |
| Honey bee toxicity | - | 0.8834 | 88.34% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8424 | 84.24% |
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 | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.22% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.42% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.41% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.23% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.32% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.24% | 95.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.20% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.96% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.94% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.58% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10244894 |
| LOTUS | LTS0136037 |
| wikiData | Q82007042 |