(4aR,6aR,8R,9S,11aR,11bR)-8-hydroxy-8-(hydroxymethyl)-4,4,6a,9-tetramethyl-2,3,4a,5,6,7,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-11b-carbaldehyde
| Internal ID | 469e92b3-8749-46d9-84ec-d7c679004bd5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (4aR,6aR,8R,9S,11aR,11bR)-8-hydroxy-8-(hydroxymethyl)-4,4,6a,9-tetramethyl-2,3,4a,5,6,7,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-11b-carbaldehyde |
| SMILES (Canonical) | CC1CCC2C(CCC3C2(CCCC3(C)C)C=O)(CC1(CO)O)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@](CC[C@H]3[C@@]2(CCCC3(C)C)C=O)(C[C@@]1(CO)O)C |
| InChI | InChI=1S/C21H36O3/c1-15-6-7-17-19(4,12-21(15,24)14-23)11-8-16-18(2,3)9-5-10-20(16,17)13-22/h13,15-17,23-24H,5-12,14H2,1-4H3/t15-,16+,17+,19+,20+,21-/m0/s1 |
| InChI Key | XPEJEAPRCYFNMS-BZFRNLKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H36O3 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of (4aR,6aR,8R,9S,11aR,11bR)-8-hydroxy-8-(hydroxymethyl)-4,4,6a,9-tetramethyl-2,3,4a,5,6,7,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-11b-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/c8d10170-857a-11ee-bb1d-c76b3493d8c4.jpg "2D Structure of (4aR,6aR,8R,9S,11aR,11bR)-8-hydroxy-8-(hydroxymethyl)-4,4,6a,9-tetramethyl-2,3,4a,5,6,7,9,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-11b-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.01% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.50% | 97.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.90% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.01% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.72% | 95.92% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.37% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.68% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.34% | 91.03% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.30% | 86.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.08% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.76% | 97.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.73% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.46% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.41% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.28% | 98.95% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.01% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.55% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.43% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.23% | 93.00% |
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.
| There are no matching plants. |
| PubChem | 162949500 |
| LOTUS | LTS0079223 |
| wikiData | Q105338255 |