(1S,3Z,7E,11E,13S)-4-acetyl-7,11-dimethyl-16-methylidene-14-oxabicyclo[11.3.0]hexadeca-3,7,11-trien-15-one
| Internal ID | 1f98695e-707a-4e7e-8733-4168a55bb93c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,3Z,7E,11E,13S)-4-acetyl-7,11-dimethyl-16-methylidene-14-oxabicyclo[11.3.0]hexadeca-3,7,11-trien-15-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-18(15(3)20(22)23-19)11-10-17(9-8-13)16(4)21/h6,10,12,18-19H,3,5,7-9,11H2,1-2,4H3/b13-6+,14-12+,17-10-/t18-,19-/m0/s1 |
| InChI Key | JDQTWBYKDQDUAX-XXETXYJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3Z,7E,11E,13S)-4-acetyl-7,11-dimethyl-16-methylidene-14-oxabicyclo[11.3.0]hexadeca-3,7,11-trien-15-one](https://plantaedb.com/storage/docs/compounds/2023/11/fa560640-868e-11ee-8509-b5efe6c919b3.jpg "2D Structure of (1S,3Z,7E,11E,13S)-4-acetyl-7,11-dimethyl-16-methylidene-14-oxabicyclo[11.3.0]hexadeca-3,7,11-trien-15-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.7139 | 71.39% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5549 | 55.49% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9184 | 91.84% |
| OATP1B3 inhibitior | + | 0.8928 | 89.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.5971 | 59.71% |
| P-glycoprotein inhibitior | - | 0.5949 | 59.49% |
| P-glycoprotein substrate | - | 0.8829 | 88.29% |
| CYP3A4 substrate | + | 0.5608 | 56.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9001 | 90.01% |
| CYP3A4 inhibition | - | 0.8078 | 80.78% |
| CYP2C9 inhibition | - | 0.8818 | 88.18% |
| CYP2C19 inhibition | - | 0.7519 | 75.19% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | + | 0.8534 | 85.34% |
| CYP2C8 inhibition | - | 0.6413 | 64.13% |
| CYP inhibitory promiscuity | - | 0.8891 | 88.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9228 | 92.28% |
| Eye irritation | - | 0.8399 | 83.99% |
| Skin irritation | + | 0.5452 | 54.52% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7208 | 72.08% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5729 | 57.29% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5463 | 54.63% |
| Acute Oral Toxicity (c) | III | 0.6019 | 60.19% |
| Estrogen receptor binding | - | 0.5749 | 57.49% |
| Androgen receptor binding | - | 0.4858 | 48.58% |
| Thyroid receptor binding | - | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.5997 | 59.97% |
| Aromatase binding | - | 0.6869 | 68.69% |
| PPAR gamma | - | 0.6095 | 60.95% |
| Honey bee toxicity | - | 0.8493 | 84.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 94.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.67% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.58% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.90% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162953715 |
| LOTUS | LTS0201796 |
| wikiData | Q105125674 |