[(2R,2aR,4aS,6R,7aR,7bR)-3-formyl-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 20f44429-be6e-45e3-8e0a-3c0741872d80 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(2R,2aR,4aS,6R,7aR,7bR)-3-formyl-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26O5/c1-11-4-13-7-14(10-23)20-18(9-22(20,3)16(13)5-11)27-21(26)19-12(2)6-15(24)8-17(19)25/h6-8,10-11,13,16,18,20,24-25H,4-5,9H2,1-3H3/t11-,13+,16-,18-,20-,22-/m1/s1 |
| InChI Key | WVNNFGAKOWXLST-LMZJSVRGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H26O5 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,2aR,4aS,6R,7aR,7bR)-3-formyl-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c80fee90-8062-11ee-87d7-27255aef1dfb.jpg "2D Structure of [(2R,2aR,4aS,6R,7aR,7bR)-3-formyl-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.5306 | 53.06% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7680 | 76.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8837 | 88.37% |
| OATP1B3 inhibitior | + | 0.8556 | 85.56% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5821 | 58.21% |
| P-glycoprotein inhibitior | - | 0.4836 | 48.36% |
| P-glycoprotein substrate | - | 0.5711 | 57.11% |
| CYP3A4 substrate | + | 0.6820 | 68.20% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.7318 | 73.18% |
| CYP2C9 inhibition | - | 0.6868 | 68.68% |
| CYP2C19 inhibition | - | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | + | 0.5432 | 54.32% |
| CYP2C8 inhibition | + | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | - | 0.7339 | 73.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.6086 | 60.86% |
| Skin corrosion | - | 0.9461 | 94.61% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7854 | 78.54% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5117 | 51.17% |
| skin sensitisation | - | 0.7358 | 73.58% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6104 | 61.04% |
| Acute Oral Toxicity (c) | III | 0.3066 | 30.66% |
| Estrogen receptor binding | + | 0.8266 | 82.66% |
| Androgen receptor binding | + | 0.7226 | 72.26% |
| Thyroid receptor binding | + | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.8239 | 82.39% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.6153 | 61.53% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.81% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.35% | 90.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.89% | 97.53% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 90.18% | 95.70% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.17% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.99% | 93.40% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.71% | 91.07% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.07% | 92.98% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.03% | 94.45% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.82% | 96.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.69% | 95.50% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.62% | 95.64% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.05% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.84% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.70% | 93.10% |
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 | 162986986 |
| LOTUS | LTS0093261 |
| wikiData | Q105313630 |