methyl (2S)-2-[(1S,2R,5S,6S,10S,11S,13S,14R,16R)-6-(furan-3-yl)-10-hydroxy-5,14,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]-2-hydroxyacetate
| Internal ID | b94abbc8-acc8-495a-9842-ce9931757993 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | methyl (2S)-2-[(1S,2R,5S,6S,10S,11S,13S,14R,16R)-6-(furan-3-yl)-10-hydroxy-5,14,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC1(C(C2C3CCC4(C(OC(=O)CC4(C35CC(C2=O)C1(O5)C)O)C6=COC=C6)C)C(C(=O)OC)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@H]4[C@H](C([C@]5([C@@H](C4=O)C[C@]3([C@@]1(CC(=O)O[C@H]2C6=COC=C6)O)O5)C)(C)C)[C@@H](C(=O)OC)O |
| InChI | InChI=1S/C27H34O9/c1-23(2)18(20(30)22(31)33-5)17-14-6-8-24(3)21(13-7-9-34-12-13)35-16(28)11-27(24,32)26(14)10-15(19(17)29)25(23,4)36-26/h7,9,12,14-15,17-18,20-21,30,32H,6,8,10-11H2,1-5H3/t14-,15-,17-,18+,20+,21+,24+,25-,26+,27+/m1/s1 |
| InChI Key | RGMPGLMLHSYONI-NYQXMSDDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of methyl (2S)-2-[(1S,2R,5S,6S,10S,11S,13S,14R,16R)-6-(furan-3-yl)-10-hydroxy-5,14,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/3bf9f250-852e-11ee-b83e-351fba57bd34.jpg "2D Structure of methyl (2S)-2-[(1S,2R,5S,6S,10S,11S,13S,14R,16R)-6-(furan-3-yl)-10-hydroxy-5,14,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]-2-hydroxyacetate")
| 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 | 97.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.86% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.41% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.57% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.29% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.96% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.33% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.09% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.37% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.06% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.73% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.32% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.48% | 91.07% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.39% | 100.00% |
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.
| Cedrela odorata |
| PubChem | 163105807 |
| LOTUS | LTS0091106 |
| wikiData | Q105235959 |