[5-Acetyloxy-5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methylpent-2-enyl] acetate
| Internal ID | b8abc248-d679-462a-b10b-52122d0890ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Xeniaphyllane and xenicane diterpenoids |
| IUPAC Name | [5-acetyloxy-5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methylpent-2-enyl] acetate |
| SMILES (Canonical) | CC1CCC2C(CC2(C)C(CC=C(C)COC(=O)C)OC(=O)C)C(=C)CCC1=O |
| SMILES (Isomeric) | CC1CCC2C(CC2(C)C(CC=C(C)COC(=O)C)OC(=O)C)C(=C)CCC1=O |
| InChI | InChI=1S/C24H36O5/c1-15(14-28-18(4)25)7-12-23(29-19(5)26)24(6)13-20-16(2)9-11-22(27)17(3)8-10-21(20)24/h7,17,20-21,23H,2,8-14H2,1,3-6H3 |
| InChI Key | IWNBZHHMWIPEJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O5 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [5-Acetyloxy-5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methylpent-2-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/00682360-87e5-11ee-8927-e17d6c4caede.jpg "2D Structure of [5-Acetyloxy-5-(6,10-dimethyl-2-methylidene-5-oxo-10-bicyclo[7.2.0]undecanyl)-2-methylpent-2-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.4913 | 49.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7856 | 78.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6964 | 69.64% |
| OATP1B3 inhibitior | + | 0.8776 | 87.76% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9125 | 91.25% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | + | 0.6747 | 67.47% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.5524 | 55.24% |
| CYP2C9 inhibition | - | 0.8546 | 85.46% |
| CYP2C19 inhibition | - | 0.8144 | 81.44% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.7370 | 73.70% |
| CYP2C8 inhibition | + | 0.4553 | 45.53% |
| CYP inhibitory promiscuity | - | 0.9191 | 91.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5857 | 58.57% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8788 | 87.88% |
| Skin irritation | - | 0.5303 | 53.03% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.7228 | 72.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3901 | 39.01% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5666 | 56.66% |
| skin sensitisation | - | 0.6894 | 68.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5936 | 59.36% |
| Acute Oral Toxicity (c) | III | 0.7924 | 79.24% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.5935 | 59.35% |
| Thyroid receptor binding | + | 0.5851 | 58.51% |
| Glucocorticoid receptor binding | + | 0.8360 | 83.60% |
| Aromatase binding | + | 0.6660 | 66.60% |
| PPAR gamma | + | 0.5477 | 54.77% |
| Honey bee toxicity | - | 0.7371 | 73.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.15% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 91.58% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.33% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.79% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.75% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.91% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.95% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.85% | 95.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.80% | 86.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.65% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.54% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.36% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.02% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74430094 |
| LOTUS | LTS0185460 |
| wikiData | Q105121741 |