methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
| Internal ID | 8aaa7e14-3edc-4b7a-9632-3e0f1585a199 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids |
| IUPAC Name | methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H39NO6/c1-14-15(12-20(28)31-11-10-25-4)6-7-16-21(14)17(26)13-18-23(16,2)9-8-19(27)24(18,3)22(29)30-5/h12,14,16-19,21,25-27H,6-11,13H2,1-5H3/b15-12+/t14-,16-,17-,18+,19-,21-,23+,24+/m0/s1 |
| InChI Key | BEHATSBFTMUVJZ-SYRWKWAMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H39NO6 |
| Molecular Weight | 437.60 g/mol |
| Exact Mass | 437.27773796 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ba069110-8768-11ee-a418-1d60280f3f24.jpg "2D Structure of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9S,10aR)-2,9-dihydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-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 | 98.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.92% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.43% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.61% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.41% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.13% | 96.38% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.79% | 89.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.11% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.68% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.09% | 95.93% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.98% | 86.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.75% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.24% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.87% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.67% | 91.24% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.61% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.54% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.02% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.76% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.50% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
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 chlorostachys |
| PubChem | 163194882 |
| LOTUS | LTS0072642 |
| wikiData | Q104932872 |