(3aS,3bR,5aS,9aR,9bS,11aS)-3b,6,6,11a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-9a-carbaldehyde
| Internal ID | 6f0b1d87-c417-4d71-8574-b74595820a8b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | (3aS,3bR,5aS,9aR,9bS,11aS)-3b,6,6,11a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-9a-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4(C3CCO4)C)C)C=O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@]4([C@H]2CCO4)C)(CCCC3(C)C)C=O |
| InChI | InChI=1S/C21H34O2/c1-18(2)9-5-10-21(14-22)15(18)6-11-19(3)16-8-13-23-20(16,4)12-7-17(19)21/h14-17H,5-13H2,1-4H3/t15-,16-,17-,19-,20-,21+/m0/s1 |
| InChI Key | VTMKCYUZDIKSPP-RZCQQDKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O2 |
| Molecular Weight | 318.50 g/mol |
| Exact Mass | 318.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (3aS,3bR,5aS,9aR,9bS,11aS)-3b,6,6,11a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-9a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/f970baa0-862e-11ee-b31c-75de542e3157.jpg "2D Structure of (3aS,3bR,5aS,9aR,9bS,11aS)-3b,6,6,11a-tetramethyl-2,3,3a,4,5,5a,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][1]benzofuran-9a-carbaldehyde")
| 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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.59% | 95.92% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.56% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.72% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.30% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 85.89% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.15% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.60% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.61% | 98.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.22% | 92.97% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.69% | 99.18% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.96% | 85.30% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.89% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.41% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.35% | 93.04% |
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 | 21601965 |
| LOTUS | LTS0120572 |
| wikiData | Q105292855 |