[(1S,2R,4aR,5R,8R,8aS)-8-acetyloxy-5-bromo-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
| Internal ID | ab2b5ade-b1fa-4482-9687-b660f9bfe634 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | [(1S,2R,4aR,5R,8R,8aS)-8-acetyloxy-5-bromo-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H31BrO4/c1-11(2)14-7-9-18(5)15(20)8-10-19(6,24-13(4)22)17(18)16(14)23-12(3)21/h11,14-17H,7-10H2,1-6H3/t14-,15-,16+,17-,18+,19-/m1/s1 |
| InChI Key | SOZPSBKXHQXTOZ-ZBLLQYKHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H31BrO4 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 402.14057 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4aR,5R,8R,8aS)-8-acetyloxy-5-bromo-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fb03980-85eb-11ee-a9a5-af5caacddfb8.jpg "2D Structure of [(1S,2R,4aR,5R,8R,8aS)-8-acetyloxy-5-bromo-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7144 | 71.44% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6389 | 63.89% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8581 | 85.81% |
| P-glycoprotein inhibitior | - | 0.5536 | 55.36% |
| P-glycoprotein substrate | - | 0.8588 | 85.88% |
| CYP3A4 substrate | + | 0.6393 | 63.93% |
| CYP2C9 substrate | - | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.8879 | 88.79% |
| CYP2C9 inhibition | - | 0.5732 | 57.32% |
| CYP2C19 inhibition | - | 0.9087 | 90.87% |
| CYP2D6 inhibition | - | 0.9643 | 96.43% |
| CYP1A2 inhibition | - | 0.8338 | 83.38% |
| CYP2C8 inhibition | - | 0.8907 | 89.07% |
| CYP inhibitory promiscuity | - | 0.9604 | 96.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8572 | 85.72% |
| Carcinogenicity (trinary) | Non-required | 0.5500 | 55.00% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | - | 0.8927 | 89.27% |
| Skin irritation | - | 0.6229 | 62.29% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6465 | 64.65% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5826 | 58.26% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4816 | 48.16% |
| Acute Oral Toxicity (c) | III | 0.6959 | 69.59% |
| Estrogen receptor binding | + | 0.8204 | 82.04% |
| Androgen receptor binding | + | 0.5715 | 57.15% |
| Thyroid receptor binding | + | 0.6887 | 68.87% |
| Glucocorticoid receptor binding | + | 0.6097 | 60.97% |
| Aromatase binding | - | 0.5438 | 54.38% |
| PPAR gamma | - | 0.5779 | 57.79% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.52% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.42% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.80% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.67% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.84% | 91.11% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.54% | 97.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.38% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.27% | 96.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.16% | 94.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.73% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.13% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.89% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.04% | 96.77% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
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 | 163043930 |
| LOTUS | LTS0175298 |
| wikiData | Q105257299 |