[(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate
Internal ID | 562b4b9c-08d4-4dae-908d-bc7526596062 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
IUPAC Name | [(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate |
SMILES (Canonical) | CC1CCC2(C(C1=C)C(C(C3=C2C(=O)C(C4(C3=O)CC4C)O)OC=O)O)C |
SMILES (Isomeric) | C[C@@H]1CC[C@]2([C@H](C1=C)[C@@H]([C@H](C3=C2C(=O)[C@@H]([C@]4(C3=O)C[C@H]4C)O)OC=O)O)C |
InChI | InChI=1S/C21H26O6/c1-9-5-6-20(4)13(11(9)3)15(23)17(27-8-22)12-14(20)16(24)19(26)21(18(12)25)7-10(21)2/h8-10,13,15,17,19,23,26H,3,5-7H2,1-2,4H3/t9-,10-,13-,15+,17+,19+,20+,21-/m1/s1 |
InChI Key | CLRLJFDKOFWCHB-PVLKTHLBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H26O6 |
Molecular Weight | 374.40 g/mol |
Exact Mass | 374.17293854 g/mol |
Topological Polar Surface Area (TPSA) | 101.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of [(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate 2D Structure of [(2R,2'R,4aS,6R,7S,9S,10S,10aS)-6,10-dihydroxy-2,2',4a-trimethyl-1-methylidene-5,8-dioxospiro[3,4,6,9,10,10a-hexahydro-2H-phenanthrene-7,1'-cyclopropane]-9-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/aebe8660-84dd-11ee-ab2b-2fb89c6ed216.jpg)
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 | 94.46% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.42% | 97.25% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.46% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.03% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.46% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.67% | 91.24% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.90% | 94.45% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.03% | 97.05% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.84% | 91.07% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.28% | 91.03% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.60% | 96.43% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.76% | 93.03% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.45% | 91.49% |
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.
Plectranthus punctatus subsp. edulis |
PubChem | 13894278 |
LOTUS | LTS0208959 |
wikiData | Q104963858 |