methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | 0fa3c1c2-427e-422c-802d-78ddca063635 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO11/c1-15-16(13-19(33)31(4)11-12-41-27-25(38)23(36)21(34)18(14-32)42-27)7-8-17-20(15)22(35)24(37)26-29(17,2)9-6-10-30(26,3)28(39)40-5/h13,15,17-18,20-23,25-27,32,34-36,38H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18+,20-,21-,22+,23-,25+,26+,27+,29+,30-/m0/s1 |
| InChI Key | JQPWJQGQJAKMLQ-ZUDWVOHOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H47NO11 |
| Molecular Weight | 597.70 g/mol |
| Exact Mass | 597.31491132 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/62d6e390-85ae-11ee-8ad8-93a5ebec174f.jpg "2D Structure of methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate")
| 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 | 99.34% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.56% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.72% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.95% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.10% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.01% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.74% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.01% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.12% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.76% | 98.75% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.62% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.30% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.97% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.52% | 97.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.27% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.54% | 91.19% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.53% | 96.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.06% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.01% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.71% | 97.47% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.50% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.15% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
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.
| Erythrophleum fordii |
| PubChem | 102321190 |
| LOTUS | LTS0193744 |
| wikiData | Q105133590 |