[2a-hydroxy-3-(hydroxymethyl)-6,7b-dimethyl-2,4a,5,6,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate
| Internal ID | 5e8144fc-86a5-4bbd-8815-46876fb8472c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [2a-hydroxy-3-(hydroxymethyl)-6,7b-dimethyl-2,4a,5,6,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1CC2C=C(C3(C(CC3(C2C1)C)OC(=O)C4=C(C=C(C=C4C)O)O)O)CO |
| SMILES (Isomeric) | CC1CC2C=C(C3(C(CC3(C2C1)C)OC(=O)C4=C(C=C(C=C4C)O)O)O)CO |
| InChI | InChI=1S/C22H28O6/c1-11-4-13-7-14(10-23)22(27)18(9-21(22,3)16(13)5-11)28-20(26)19-12(2)6-15(24)8-17(19)25/h6-8,11,13,16,18,23-25,27H,4-5,9-10H2,1-3H3 |
| InChI Key | REHNZVPVFKWZNO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2a-hydroxy-3-(hydroxymethyl)-6,7b-dimethyl-2,4a,5,6,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8dc0c430-862e-11ee-bb83-7f2fe2c94cfe.jpg "2D Structure of [2a-hydroxy-3-(hydroxymethyl)-6,7b-dimethyl-2,4a,5,6,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl] 2,4-dihydroxy-6-methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.5318 | 53.18% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7837 | 78.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.8604 | 86.04% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5291 | 52.91% |
| P-glycoprotein inhibitior | - | 0.8124 | 81.24% |
| P-glycoprotein substrate | - | 0.5209 | 52.09% |
| CYP3A4 substrate | + | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8695 | 86.95% |
| CYP3A4 inhibition | - | 0.7764 | 77.64% |
| CYP2C9 inhibition | - | 0.7193 | 71.93% |
| CYP2C19 inhibition | - | 0.6999 | 69.99% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | + | 0.5593 | 55.93% |
| CYP2C8 inhibition | + | 0.7227 | 72.27% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6559 | 65.59% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.6679 | 66.79% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3686 | 36.86% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5955 | 59.55% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.5297 | 52.97% |
| Estrogen receptor binding | + | 0.8122 | 81.22% |
| Androgen receptor binding | + | 0.7385 | 73.85% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.8691 | 86.91% |
| Aromatase binding | + | 0.8140 | 81.40% |
| PPAR gamma | - | 0.5160 | 51.60% |
| Honey bee toxicity | - | 0.7444 | 74.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.55% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.81% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.46% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.25% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.71% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.22% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.33% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.30% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.01% | 91.19% |
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 | 163065763 |
| LOTUS | LTS0236160 |
| wikiData | Q104196516 |