5,7-Dihydroxy-2,2,5,7-tetramethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one
| Internal ID | c73fd4d1-3a3e-4ae8-b90d-2ea43486869a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5,7-dihydroxy-2,2,5,7-tetramethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-12(2)7-9-10(8-12)13(3,17)15(5-6-15)14(4,18)11(9)16/h17-18H,5-8H2,1-4H3 |
| InChI Key | BEIZYNQPHZLIRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,7-Dihydroxy-2,2,5,7-tetramethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/57-dihydroxy-2257-tetramethylspiro13-dihydroindene-61-cyclopropane-4-one.jpg "2D Structure of 5,7-Dihydroxy-2,2,5,7-tetramethylspiro[1,3-dihydroindene-6,1'-cyclopropane]-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8849 | 88.49% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 0.8452 | 84.52% |
| OATP1B1 inhibitior | + | 0.9378 | 93.78% |
| OATP1B3 inhibitior | + | 0.9331 | 93.31% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7773 | 77.73% |
| P-glycoprotein inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein substrate | - | 0.9566 | 95.66% |
| CYP3A4 substrate | - | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.6169 | 61.69% |
| CYP2C19 inhibition | - | 0.7329 | 73.29% |
| CYP2D6 inhibition | - | 0.9106 | 91.06% |
| CYP1A2 inhibition | - | 0.6481 | 64.81% |
| CYP2C8 inhibition | - | 0.9798 | 97.98% |
| CYP inhibitory promiscuity | - | 0.6496 | 64.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5424 | 54.24% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | + | 0.8229 | 82.29% |
| Skin irritation | + | 0.5245 | 52.45% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6466 | 64.66% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5231 | 52.31% |
| skin sensitisation | - | 0.5826 | 58.26% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.4139 | 41.39% |
| Estrogen receptor binding | - | 0.7594 | 75.94% |
| Androgen receptor binding | - | 0.5464 | 54.64% |
| Thyroid receptor binding | - | 0.5338 | 53.38% |
| Glucocorticoid receptor binding | - | 0.6320 | 63.20% |
| Aromatase binding | - | 0.6263 | 62.63% |
| PPAR gamma | - | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.9401 | 94.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.48% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.86% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.37% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.54% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.11% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14864080 |
| LOTUS | LTS0202561 |
| wikiData | Q104933005 |