Spiro[acephenanthrylene-4(5H),2'-bicyclo[3.1.0]hexan]-2(6H)-one, 6a,7,8,9,10,10a-hexahydro-1,5-dihydroxy-7,7,10a-trimethyl-3,5'-bis(1-methylethyl)-, (1'S,2'S,5R,5'R,6aS,10aS)-
| Internal ID | d5faf049-cf22-41a2-b608-0dbce9aa57f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,5-dihydroxy-7,7,10a-trimethyl-1',3-di(propan-2-yl)spiro[5,6,6a,8,9,10-hexahydroacephenanthrylene-4,4'-bicyclo[3.1.0]hexane]-2-one |
| SMILES (Canonical) | CC(C)C1=C2C3=C(CC4C(CCCC4(C3=C(C1=O)O)C)(C)C)C(C25CCC6(C5C6)C(C)C)O |
| SMILES (Isomeric) | CC(C)C1=C2C3=C(CC4C(CCCC4(C3=C(C1=O)O)C)(C)C)C(C25CCC6(C5C6)C(C)C)O |
| InChI | InChI=1S/C30H42O3/c1-15(2)20-22-21-17(26(33)30(22)12-11-29(16(3)4)14-19(29)30)13-18-27(5,6)9-8-10-28(18,7)23(21)25(32)24(20)31/h15-16,18-19,26,32-33H,8-14H2,1-7H3 |
| InChI Key | HCFGMTANKHPFJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H42O3 |
| Molecular Weight | 450.70 g/mol |
| Exact Mass | 450.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.90 |
| 146502-93-4 |
| Spiro[acephenanthrylene-4(5H),2'-bicyclo[3.1.0]hexan]-2(6H)-one, 6a,7,8,9,10,10a-hexahydro-1,5-dihydroxy-7,7,10a-trimethyl-3,5'-bis(1-methylethyl)-, (1'S,2'S,5R,5'R,6aS,10aS)- |
![2D Structure of Spiro[acephenanthrylene-4(5H),2'-bicyclo[3.1.0]hexan]-2(6H)-one, 6a,7,8,9,10,10a-hexahydro-1,5-dihydroxy-7,7,10a-trimethyl-3,5'-bis(1-methylethyl)-, (1'S,2'S,5R,5'R,6aS,10aS)-](https://plantaedb.com/storage/docs/compounds/2023/11/0a01f310-8572-11ee-a333-d7902ef9c46d.jpg "2D Structure of Spiro[acephenanthrylene-4(5H),2'-bicyclo[3.1.0]hexan]-2(6H)-one, 6a,7,8,9,10,10a-hexahydro-1,5-dihydroxy-7,7,10a-trimethyl-3,5'-bis(1-methylethyl)-, (1'S,2'S,5R,5'R,6aS,10aS)-")
| 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 | 97.33% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.50% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.36% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.24% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.90% | 95.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.24% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.97% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.51% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.38% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.04% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.02% | 96.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.76% | 92.98% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.81% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.40% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.25% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.36% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.40% | 91.03% |
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.
| Cryptomeria japonica |
| PubChem | 162851816 |
| LOTUS | LTS0167634 |
| wikiData | Q105025665 |