[(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate
| Internal ID | f7a9f90f-9aca-4a9f-a6bd-e846fef2ce0c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-9-6-13(19-11(3)18)15-14(12(9)8-17)10(2)7-16(15,4)5/h8-10,13,15H,6-7H2,1-5H3/t9-,10-,13+,15-/m1/s1 |
| InChI Key | HAEYAYBKSHUKRO-FRWLMAKKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/norbotryal-acetate.jpg "2D Structure of [(1R,3aS,4S,6R)-7-formyl-1,3,3,6-tetramethyl-1,2,3a,4,5,6-hexahydroinden-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8354 | 83.54% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8046 | 80.46% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7930 | 79.30% |
| P-glycoprotein inhibitior | - | 0.7947 | 79.47% |
| P-glycoprotein substrate | - | 0.8070 | 80.70% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.8557 | 85.57% |
| CYP2C9 inhibition | - | 0.7977 | 79.77% |
| CYP2C19 inhibition | - | 0.7196 | 71.96% |
| CYP2D6 inhibition | - | 0.9537 | 95.37% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.8173 | 81.73% |
| CYP inhibitory promiscuity | - | 0.7989 | 79.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8473 | 84.73% |
| Carcinogenicity (trinary) | Warning | 0.5043 | 50.43% |
| Eye corrosion | - | 0.9741 | 97.41% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.5718 | 57.18% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4148 | 41.48% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | + | 0.7026 | 70.26% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6119 | 61.19% |
| Acute Oral Toxicity (c) | III | 0.6874 | 68.74% |
| Estrogen receptor binding | - | 0.5599 | 55.99% |
| Androgen receptor binding | - | 0.5597 | 55.97% |
| Thyroid receptor binding | - | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | - | 0.7177 | 71.77% |
| Aromatase binding | - | 0.7944 | 79.44% |
| PPAR gamma | - | 0.6772 | 67.72% |
| Honey bee toxicity | - | 0.7230 | 72.30% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 96.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.02% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.73% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.72% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.02% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.60% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101683060 |
| LOTUS | LTS0124169 |
| wikiData | Q105024830 |