methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
| Internal ID | 6b494648-86dc-4e25-852d-ee7c9474cb53 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H66O10/c1-22(2)24(5)12-19-40(10,46)27-14-18-39(9)32(27)28(49-36-35(48-25(6)42)34(45)33(44)29(21-41)50-36)20-30-37(7,16-15-31(43)47-11)26(23(3)4)13-17-38(30,39)8/h22,26-30,32-36,41,44-46H,3,5,12-21H2,1-2,4,6-11H3/t26-,27-,28+,29+,30+,32-,33+,34-,35+,36+,37-,38+,39+,40-/m0/s1 |
| InChI Key | PTFFBPRBQTUHHV-GDBIQJIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H66O10 |
| Molecular Weight | 706.90 g/mol |
| Exact Mass | 706.46559830 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/f6f2bc20-870d-11ee-a40c-b537be5924c7.jpg "2D Structure of methyl 3-[(3S,3aR,4R,5aR,6S,7S,9aR,9bR)-4-[(2R,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate")
| 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 | 99.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.16% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 96.74% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.63% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.01% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.91% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.24% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.70% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.35% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.24% | 92.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.64% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.68% | 96.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.64% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.24% | 97.14% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.88% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.77% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.30% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.00% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.81% | 82.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.57% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.54% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.13% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.61% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.22% | 94.97% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.66% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.62% | 95.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.38% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.04% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.43% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.15% | 86.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.63% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.32% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.30% | 93.56% |
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.
| Alnus pendula |
| PubChem | 162940566 |
| LOTUS | LTS0072462 |
| wikiData | Q105214605 |