[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate
| Internal ID | 762a813d-89f6-49a8-bcb5-f5625a47d62b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O4/c1-6-13(4)19(22)24-11-20(23)10-9-15(12(2)3)18-16(14(5)21)7-8-17(18)20/h6,12,15-18,23H,7-11H2,1-5H3/b13-6-/t15-,16+,17+,18+,20-/m0/s1 |
| InChI Key | HCLBHWFWGBSTRW-AKNVQEEESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b1bb1e50-8635-11ee-a22c-8d8e6d670885.jpg "2D Structure of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.6457 | 64.57% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9015 | 90.15% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5141 | 51.41% |
| BSEP inhibitior | - | 0.4846 | 48.46% |
| P-glycoprotein inhibitior | - | 0.7537 | 75.37% |
| P-glycoprotein substrate | - | 0.7659 | 76.59% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9113 | 91.13% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.7346 | 73.46% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.8795 | 87.95% |
| CYP2C8 inhibition | - | 0.7931 | 79.31% |
| CYP inhibitory promiscuity | - | 0.9113 | 91.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.8972 | 89.72% |
| Skin irritation | - | 0.5353 | 53.53% |
| Skin corrosion | - | 0.9701 | 97.01% |
| Ames mutagenesis | - | 0.6530 | 65.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5137 | 51.37% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5883 | 58.83% |
| skin sensitisation | - | 0.7351 | 73.51% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6845 | 68.45% |
| Acute Oral Toxicity (c) | III | 0.5899 | 58.99% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | - | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | + | 0.7584 | 75.84% |
| Aromatase binding | - | 0.6535 | 65.35% |
| PPAR gamma | - | 0.5545 | 55.45% |
| Honey bee toxicity | - | 0.6544 | 65.44% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9749 | 97.49% |
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 | 98.12% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.94% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.23% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.12% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.60% | 96.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.93% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.89% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.09% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.69% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.52% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.48% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.27% | 82.69% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.56% | 94.80% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.07% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.06% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.86% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.20% | 91.24% |
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 | 162968050 |
| LOTUS | LTS0161851 |
| wikiData | Q105025803 |