(2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate
| Internal ID | 55a32834-8b5f-43cc-b3c0-ef2eae6649f7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2R,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methyl-4-oxoheptanoate |
| SMILES (Canonical) | CC(CC(=O)CC(C)C(=O)OC)C1CCC2(C1(CCC3C2=CCC(C3(C)CCC(=O)OC)C(=C)C)C)C |
| SMILES (Isomeric) | C[C@H](CC(=O)C[C@@H](C)C(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)OC)C(=C)C)C)C |
| InChI | InChI=1S/C32H50O5/c1-20(2)24-10-11-27-26(30(24,5)15-14-28(34)36-8)13-17-31(6)25(12-16-32(27,31)7)21(3)18-23(33)19-22(4)29(35)37-9/h11,21-22,24-26H,1,10,12-19H2,2-9H3/t21-,22-,24+,25-,26-,30+,31-,32+/m1/s1 |
| InChI Key | SPNCPJHJJONRPM-YKSJTIPHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.10 |
| BDBM50250884 |
| (2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate |
![2D Structure of (2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c17c49b0-860f-11ee-990a-f91f36bbd0b5.jpg "2D Structure of (2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate")
| 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 | 99.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.18% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.87% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.33% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.55% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.12% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.27% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.45% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.95% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.86% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.52% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.35% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.07% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.37% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.56% | 91.19% |
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.
| Abies sachalinensis |
| PubChem | 11049543 |
| LOTUS | LTS0137023 |
| wikiData | Q105257476 |