methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | 9e6165d0-8710-4497-afd6-494d54478074 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3CC2=O)(C)C(=O)OC)OC(=O)C)C |
| SMILES (Isomeric) | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)OC(=O)C)C |
| InChI | InChI=1S/C26H39NO7/c1-15-17(13-22(31)27(5)11-12-28)7-8-18-23(15)19(30)14-20-25(18,3)10-9-21(34-16(2)29)26(20,4)24(32)33-6/h13,15,18,20-21,23,28H,7-12,14H2,1-6H3/b17-13+/t15-,18-,20+,21-,23-,25+,26+/m0/s1 |
| InChI Key | DCLNZEMQIWSNFR-XSPXTRFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39NO7 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/2524e860-85ca-11ee-b114-a1edca5f3690.jpg "2D Structure of methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-2-acetyloxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.81% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.13% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.05% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.74% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.85% | 91.19% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.47% | 96.76% |
| CHEMBL5028 | O14672 | ADAM10 | 87.97% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.90% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.86% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.17% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.68% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.67% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.87% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.15% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 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.
| Erythrophleum fordii |
| PubChem | 76313717 |
| LOTUS | LTS0197084 |
| wikiData | Q104975577 |