(1S,4R,4'S,4aR,7R)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
| Internal ID | 928c56d5-296c-41b2-8cbd-be2dd8818094 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4'S,4aR,7R)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one |
| SMILES (Canonical) | CC1CCC(C2=CC3(CCC12)CC(C4=C(O3)C(C(=C(C4=O)C)OC)(C)C)C(C)C)C(C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@H](C2=C[C@@]3(CC[C@H]12)C[C@H](C4=C(O3)C(C(=C(C4=O)C)OC)(C)C)C(C)C)C(C)C |
| InChI | InChI=1S/C29H44O3/c1-16(2)20-11-10-18(5)21-12-13-29(15-23(20)21)14-22(17(3)4)24-25(30)19(6)26(31-9)28(7,8)27(24)32-29/h15-18,20-22H,10-14H2,1-9H3/t18-,20+,21-,22+,29-/m1/s1 |
| InChI Key | VBRJBFPGRNHVMG-WZMPPWBHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (1S,4R,4'S,4aR,7R)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one](https://plantaedb.com/storage/docs/compounds/2023/11/a6e2ae40-8546-11ee-8256-37b58763edaa.jpg "2D Structure of (1S,4R,4'S,4aR,7R)-7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.94% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.71% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.29% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.65% | 85.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.47% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.04% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.68% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.53% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.13% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.65% | 86.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.61% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.06% | 96.43% |
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.
| Baeckea frutescens |
| PubChem | 145967068 |
| LOTUS | LTS0149907 |
| wikiData | Q105283450 |