[2a,7-dihydroxy-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 | 86d0a32f-8fd6-4c5b-a569-044ba3e7f5f7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [2a,7-dihydroxy-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O7/c1-10-5-14(24)7-15(25)17(10)20(27)29-16-8-21(3)18-12(4-11(2)19(18)26)6-13(9-23)22(16,21)28/h5-7,11-12,16,18-19,23-26,28H,4,8-9H2,1-3H3 |
| InChI Key | AUFXCQWZQJLOSJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [2a,7-dihydroxy-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/c7707390-834c-11ee-9409-95df92365e1e.jpg "2D Structure of [2a,7-dihydroxy-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 | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.6258 | 62.58% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.8580 | 85.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4815 | 48.15% |
| P-glycoprotein inhibitior | - | 0.7965 | 79.65% |
| P-glycoprotein substrate | + | 0.5308 | 53.08% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.8373 | 83.73% |
| CYP2C9 inhibition | - | 0.6505 | 65.05% |
| CYP2C19 inhibition | - | 0.6643 | 66.43% |
| CYP2D6 inhibition | - | 0.9095 | 90.95% |
| CYP1A2 inhibition | + | 0.6118 | 61.18% |
| CYP2C8 inhibition | + | 0.6593 | 65.93% |
| CYP inhibitory promiscuity | + | 0.5213 | 52.13% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6218 | 62.18% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9071 | 90.71% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4051 | 40.51% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7932 | 79.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7006 | 70.06% |
| Acute Oral Toxicity (c) | III | 0.5483 | 54.83% |
| Estrogen receptor binding | + | 0.7508 | 75.08% |
| Androgen receptor binding | + | 0.7105 | 71.05% |
| Thyroid receptor binding | + | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | + | 0.8340 | 83.40% |
| Aromatase binding | + | 0.7872 | 78.72% |
| PPAR gamma | - | 0.5532 | 55.32% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 99.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.73% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.33% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.82% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.34% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.33% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.72% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.86% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.56% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.96% | 93.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
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 | 162921006 |
| LOTUS | LTS0156763 |
| wikiData | Q104918900 |