Methyl 3-[3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 | f6c1c3e6-3d80-48ca-9d4d-2509554798ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl 3-[3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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) | CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(C1(C)CCC(=O)OC)CCC3C2(CCC3C4(CCC(O4)C(C)(C)O)C)C)C |
| InChI | InChI=1S/C31H52O4/c1-20(2)21-12-18-30(7)24(28(21,5)16-15-26(32)34-9)11-10-22-23(13-17-29(22,30)6)31(8)19-14-25(35-31)27(3,4)33/h21-25,33H,1,10-19H2,2-9H3 |
| InChI Key | TWFMQZXDUHCZFN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H52O4 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.60 |
| 56421-12-6 |
![2D Structure of Methyl 3-[3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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/2023/11/2419b7e0-856e-11ee-bcbd-ff5a4e51c24b.jpg "2D Structure of Methyl 3-[3-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.99% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.98% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.43% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.46% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.76% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.30% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.69% | 89.05% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.65% | 97.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.41% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.51% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 83.64% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.68% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.47% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.30% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.28% | 97.93% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.02% | 97.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.88% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.69% | 96.43% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.43% | 98.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.05% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.64% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.41% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.33% | 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.
| Aglaia silvestris |
| Betula pendula subsp. mandshurica |
| PubChem | 124222314 |
| LOTUS | LTS0100070 |
| wikiData | Q105265800 |