[(1S,3R,4S,7E,11Z,13S)-4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate
| Internal ID | 560d37d4-5238-490f-80fa-6fe166b7ffb2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(1S,3R,4S,7E,11Z,13S)-4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CC(C(CC1)C(=O)C)OC(=O)C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C\[C@H]2[C@@H](C[C@H]([C@H](CC1)C(=O)C)OC(=O)C)C(=C)C(=O)O2)/C |
| InChI | InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-20-19(15(3)22(25)27-20)12-21(26-17(5)24)18(10-9-13)16(4)23/h7,11,18-21H,3,6,8-10,12H2,1-2,4-5H3/b13-7+,14-11-/t18-,19+,20+,21-/m1/s1 |
| InChI Key | POKKLMMGTSYIOG-NYBYUREYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,7E,11Z,13S)-4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8f450230-862a-11ee-9ebb-4b9f3d774178.jpg "2D Structure of [(1S,3R,4S,7E,11Z,13S)-4-acetyl-7,11-dimethyl-16-methylidene-15-oxo-14-oxabicyclo[11.3.0]hexadeca-7,11-dien-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.7143 | 71.43% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5897 | 58.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9118 | 91.18% |
| OATP1B3 inhibitior | + | 0.8041 | 80.41% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | + | 0.7226 | 72.26% |
| P-glycoprotein substrate | - | 0.8188 | 81.88% |
| CYP3A4 substrate | + | 0.6396 | 63.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.6579 | 65.79% |
| CYP2C9 inhibition | - | 0.8670 | 86.70% |
| CYP2C19 inhibition | - | 0.7530 | 75.30% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | + | 0.7283 | 72.83% |
| CYP2C8 inhibition | + | 0.5488 | 54.88% |
| CYP inhibitory promiscuity | - | 0.9096 | 90.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6558 | 65.58% |
| Eye corrosion | - | 0.9461 | 94.61% |
| Eye irritation | - | 0.8179 | 81.79% |
| Skin irritation | - | 0.5189 | 51.89% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.7564 | 75.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4834 | 48.34% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7876 | 78.76% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4767 | 47.67% |
| Acute Oral Toxicity (c) | III | 0.4766 | 47.66% |
| Estrogen receptor binding | + | 0.6097 | 60.97% |
| Androgen receptor binding | + | 0.6046 | 60.46% |
| Thyroid receptor binding | - | 0.5880 | 58.80% |
| Glucocorticoid receptor binding | + | 0.6927 | 69.27% |
| Aromatase binding | - | 0.7302 | 73.02% |
| PPAR gamma | + | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 96.23% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.25% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.71% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.58% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.24% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.75% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.26% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.88% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.62% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162961324 |
| LOTUS | LTS0148096 |
| wikiData | Q105212478 |