3,5,5,7a-tetramethyl-3b,4,6,6a-tetrahydro-1H-cyclopenta[a]pentalene-2,7-dione
| Internal ID | 564e9332-f9ad-45ae-a9bf-5a091f9e0fb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes |
| IUPAC Name | 3,5,5,7a-tetramethyl-3b,4,6,6a-tetrahydro-1H-cyclopenta[a]pentalene-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O2/c1-8-11(16)7-15(4)12(8)9-5-14(2,3)6-10(9)13(15)17/h9-10H,5-7H2,1-4H3 |
| InChI Key | MMEMHQYXRHYMDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O2 |
| Molecular Weight | 232.32 g/mol |
| Exact Mass | 232.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,5,5,7a-tetramethyl-3b,4,6,6a-tetrahydro-1H-cyclopenta[a]pentalene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3557a-tetramethyl-3b466a-tetrahydro-1h-cyclopentaapentalene-27-dione.jpg "2D Structure of 3,5,5,7a-tetramethyl-3b,4,6,6a-tetrahydro-1H-cyclopenta[a]pentalene-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.7951 | 79.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6643 | 66.43% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5674 | 56.74% |
| P-glycoprotein inhibitior | - | 0.8949 | 89.49% |
| P-glycoprotein substrate | - | 0.9272 | 92.72% |
| CYP3A4 substrate | + | 0.5065 | 50.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8472 | 84.72% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | - | 0.9735 | 97.35% |
| CYP inhibitory promiscuity | - | 0.8853 | 88.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8717 | 87.17% |
| Carcinogenicity (trinary) | Non-required | 0.4799 | 47.99% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | - | 0.7346 | 73.46% |
| Skin irritation | + | 0.5753 | 57.53% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7523 | 75.23% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7950 | 79.50% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7144 | 71.44% |
| Acute Oral Toxicity (c) | III | 0.5462 | 54.62% |
| Estrogen receptor binding | - | 0.6502 | 65.02% |
| Androgen receptor binding | + | 0.5970 | 59.70% |
| Thyroid receptor binding | - | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | - | 0.5376 | 53.76% |
| Aromatase binding | - | 0.7981 | 79.81% |
| PPAR gamma | - | 0.6347 | 63.47% |
| Honey bee toxicity | - | 0.7570 | 75.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 88.58% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.87% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.22% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.63% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.85% | 100.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.15% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85280351 |
| LOTUS | LTS0020146 |
| wikiData | Q104665557 |