methyl (3S)-3-[(2S,3R,3aS,5aR,6S,7S,9R,9aR)-2-acetyloxy-3-(furan-3-yl)-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate
| Internal ID | c99ae84c-d05c-4ac0-9772-867aae3ca41e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (3S)-3-[(2S,3R,3aS,5aR,6S,7S,9R,9aR)-2-acetyloxy-3-(furan-3-yl)-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O7/c1-16(2)19-12-23(31)29(6)21(28(19,5)24(32)14-25(33)34-7)8-10-27(4)22(29)13-20(36-17(3)30)26(27)18-9-11-35-15-18/h9,11,13,15,19-21,23-24,26,31-32H,1,8,10,12,14H2,2-7H3/t19-,20-,21+,23+,24-,26+,27+,28-,29+/m0/s1 |
| InChI Key | SJENXQGKCYMFTC-RDJMBDLRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of methyl (3S)-3-[(2S,3R,3aS,5aR,6S,7S,9R,9aR)-2-acetyloxy-3-(furan-3-yl)-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/82498330-8626-11ee-a5b0-9355c5067641.jpg "2D Structure of methyl (3S)-3-[(2S,3R,3aS,5aR,6S,7S,9R,9aR)-2-acetyloxy-3-(furan-3-yl)-9-hydroxy-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]-3-hydroxypropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.70% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 86.69% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.57% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.46% | 94.80% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.62% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.18% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.50% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.55% | 94.33% |
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.
| Didymocheton mollissimus |
| PubChem | 122178820 |
| LOTUS | LTS0123201 |
| wikiData | Q105254248 |