[(3aR,5R,10aR)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate
| Internal ID | ec63c593-2768-410b-879e-45cec0722390 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(3aR,5R,10aR)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O3/c1-13(2)16-8-9-21(4)11-18-15(12-22)6-5-7-17(18)20(10-19(16)21)24-14(3)23/h7-8,12-13,19-20H,5-6,9-11H2,1-4H3/t19-,20+,21+/m0/s1 |
| InChI Key | PFCUJCKUUCABGO-PWRODBHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O3 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aR,5R,10aR)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a7e6d380-861f-11ee-92bd-6325e1e123ac.jpg "2D Structure of [(3aR,5R,10aR)-9-formyl-10a-methyl-3-propan-2-yl-3a,4,5,7,8,10-hexahydro-1H-benzo[f]azulen-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.8568 | 85.68% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7860 | 78.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8129 | 81.29% |
| P-glycoprotein inhibitior | - | 0.4806 | 48.06% |
| P-glycoprotein substrate | - | 0.6506 | 65.06% |
| CYP3A4 substrate | + | 0.6327 | 63.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.9214 | 92.14% |
| CYP2C9 inhibition | - | 0.6900 | 69.00% |
| CYP2C19 inhibition | - | 0.6193 | 61.93% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8714 | 87.14% |
| CYP2C8 inhibition | - | 0.7000 | 70.00% |
| CYP inhibitory promiscuity | - | 0.9163 | 91.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5118 | 51.18% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | + | 0.5107 | 51.07% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8864 | 88.64% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | + | 0.5698 | 56.98% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5456 | 54.56% |
| Acute Oral Toxicity (c) | III | 0.7582 | 75.82% |
| Estrogen receptor binding | - | 0.4749 | 47.49% |
| Androgen receptor binding | - | 0.5288 | 52.88% |
| Thyroid receptor binding | - | 0.5351 | 53.51% |
| Glucocorticoid receptor binding | + | 0.7638 | 76.38% |
| Aromatase binding | - | 0.7124 | 71.24% |
| PPAR gamma | + | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.6626 | 66.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.79% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.78% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.75% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.42% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.51% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.34% | 95.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.81% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.69% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.55% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.26% | 100.00% |
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 | 163024168 |
| LOTUS | LTS0269603 |
| wikiData | Q105207642 |