[3-(Hydroxymethyl)-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 47e49d24-9a3f-4d26-9007-bee8a80a606f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [3-(hydroxymethyl)-6,7b-dimethyl-1,2,2a,4a,5,6,7,7a-octahydrocyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1CC2C=C(C3C(CC3(C2C1)C)OC(=O)C4=C(C=C(C=C4C)O)O)CO |
| SMILES (Isomeric) | CC1CC2C=C(C3C(CC3(C2C1)C)OC(=O)C4=C(C=C(C=C4C)O)O)CO |
| InChI | InChI=1S/C22H28O5/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/h6-8,11,13,16,18,20,23-25H,4-5,9-10H2,1-3H3 |
| InChI Key | ZXELCOUFXAXDQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O5 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [3-(Hydroxymethyl)-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/2023/11/8fad0220-86a2-11ee-880f-e591ff59b2a6.jpg "2D Structure of [3-(Hydroxymethyl)-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 | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.5795 | 57.95% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7756 | 77.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8972 | 89.72% |
| OATP1B3 inhibitior | + | 0.8716 | 87.16% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.7213 | 72.13% |
| P-glycoprotein substrate | + | 0.5066 | 50.66% |
| CYP3A4 substrate | + | 0.6823 | 68.23% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.7434 | 74.34% |
| CYP2C9 inhibition | - | 0.7250 | 72.50% |
| CYP2C19 inhibition | - | 0.6269 | 62.69% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | + | 0.5576 | 55.76% |
| CYP2C8 inhibition | + | 0.6650 | 66.50% |
| CYP inhibitory promiscuity | - | 0.5220 | 52.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9429 | 94.29% |
| Skin irritation | - | 0.7060 | 70.60% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6785 | 67.85% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5681 | 56.81% |
| skin sensitisation | - | 0.7686 | 76.86% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7616 | 76.16% |
| Acute Oral Toxicity (c) | III | 0.5384 | 53.84% |
| Estrogen receptor binding | + | 0.8305 | 83.05% |
| Androgen receptor binding | + | 0.7369 | 73.69% |
| Thyroid receptor binding | + | 0.6495 | 64.95% |
| Glucocorticoid receptor binding | + | 0.8157 | 81.57% |
| Aromatase binding | + | 0.6735 | 67.35% |
| PPAR gamma | - | 0.5308 | 53.08% |
| Honey bee toxicity | - | 0.7708 | 77.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.48% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.39% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.35% | 94.45% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 87.90% | 95.70% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.14% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.92% | 93.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.89% | 96.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.69% | 97.53% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.37% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.24% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.82% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.03% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163043092 |
| LOTUS | LTS0169573 |
| wikiData | Q105385457 |