7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one
| Internal ID | 3fd323b7-d727-4e9b-838f-d095825a35b4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | 7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O3/c1-8-9-5-6-14(9,4)15(18)10(11(8)16)7-13(2,3)12(15)17/h7,12,17-18H,5-6H2,1-4H3 |
| InChI Key | QUANYNAZEOWVLR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/77a-dihydroxy-3667b-tetramethyl-27-dihydro-1h-cyclobutaeinden-4-one.jpg "2D Structure of 7,7a-dihydroxy-3,6,6,7b-tetramethyl-2,7-dihydro-1H-cyclobuta[e]inden-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7868 | 78.68% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7321 | 73.21% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8116 | 81.16% |
| P-glycoprotein inhibitior | - | 0.9371 | 93.71% |
| P-glycoprotein substrate | - | 0.9055 | 90.55% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | - | 0.7015 | 70.15% |
| CYP2D6 inhibition | - | 0.8826 | 88.26% |
| CYP1A2 inhibition | - | 0.5656 | 56.56% |
| CYP2C8 inhibition | - | 0.9558 | 95.58% |
| CYP inhibitory promiscuity | - | 0.7392 | 73.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4723 | 47.23% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | + | 0.5264 | 52.64% |
| Skin irritation | + | 0.5738 | 57.38% |
| Skin corrosion | - | 0.8808 | 88.08% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6240 | 62.40% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5630 | 56.30% |
| skin sensitisation | - | 0.5569 | 55.69% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5556 | 55.56% |
| Acute Oral Toxicity (c) | III | 0.5456 | 54.56% |
| Estrogen receptor binding | - | 0.6232 | 62.32% |
| Androgen receptor binding | + | 0.6655 | 66.55% |
| Thyroid receptor binding | + | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | - | 0.6048 | 60.48% |
| Aromatase binding | - | 0.7587 | 75.87% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9038 | 90.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.10% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.46% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.41% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.05% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.81% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
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 | 162897493 |
| LOTUS | LTS0101205 |
| wikiData | Q104196198 |