(1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one
| Internal ID | 0271c90e-d689-4904-a912-a991170a5708 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | (1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O2/c1-12(19)9-13-10-17(4)7-6-8-18(17,5)15-14(13)11-16(2,3)20-15/h9H,6-8,10-11H2,1-5H3/b13-9+/t17-,18-/m1/s1 |
| InChI Key | XHMJUNQEHUQUOV-LJXZRRFRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H26O2 |
| Molecular Weight | 274.40 g/mol |
| Exact Mass | 274.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/13021f80-8751-11ee-af34-9fa3b97fb278.jpg "2D Structure of (1E)-1-[(5aR,8aS)-2,2,5a,8a-tetramethyl-5,6,7,8-tetrahydro-3H-cyclopenta[g][1]benzofuran-4-ylidene]propan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9517 | 95.17% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4388 | 43.88% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9209 | 92.09% |
| P-glycoprotein inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein substrate | - | 0.8938 | 89.38% |
| CYP3A4 substrate | + | 0.5382 | 53.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8637 | 86.37% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.8217 | 82.17% |
| CYP2C19 inhibition | - | 0.5105 | 51.05% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | + | 0.5163 | 51.63% |
| CYP2C8 inhibition | - | 0.8658 | 86.58% |
| CYP inhibitory promiscuity | - | 0.6709 | 67.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.4926 | 49.26% |
| Skin irritation | + | 0.5058 | 50.58% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7248 | 72.48% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6557 | 65.57% |
| skin sensitisation | + | 0.6867 | 68.67% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.7084 | 70.84% |
| Estrogen receptor binding | + | 0.5985 | 59.85% |
| Androgen receptor binding | + | 0.5673 | 56.73% |
| Thyroid receptor binding | + | 0.5803 | 58.03% |
| Glucocorticoid receptor binding | - | 0.5661 | 56.61% |
| Aromatase binding | - | 0.4868 | 48.68% |
| PPAR gamma | + | 0.5437 | 54.37% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 94.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.00% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.00% | 85.30% |
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 | 25156429 |
| LOTUS | LTS0268419 |
| wikiData | Q105328191 |