(3Ar,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
| Internal ID | fbf91dc6-8c2d-4a09-bde3-62a9072e81db |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (3aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C |
| SMILES (Isomeric) | C[C@]12CCCC(C1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C |
| InChI | InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12-,15+,16-/m1/s1 |
| InChI Key | IMKJGXCIJJXALX-WTYXEBJDSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H26O2 |
| Molecular Weight | 250.38 g/mol |
| Exact Mass | 250.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.30 |
| (3Ar,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one |
| SCHEMBL9880769 |
| AKOS004119859 |
| AKOS005058536 |
| Q-201701 |
| (3aR,9aS,9bR)-3a,6,6,9a-tetramethyl-decahydro-naphtho[2,1-b]furan-2-one, AldrichCPR |
| (3aR,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(3aH)-one |
![2D Structure of (3Ar,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ar9as9br-3a669a-tetramethyl-1455a7899b-octahydrobenzoe1benzofuran-2-one.jpg "2D Structure of (3Ar,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 94.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.39% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.09% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.57% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.63% | 96.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.06% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.87% | 82.69% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.66% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.45% | 99.18% |
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.
To see more specific details click the taxa you are interested in.
| Aristeguietia glutinosa |
| Arnica angustifolia |
| Cyperus erectus |
| Heliopsis helianthoides |
| Lindheimera texana |
| Salvia yosgadensis |
| PubChem | 10868725 |
| LOTUS | LTS0227252 |
| wikiData | Q104397729 |