[(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate
Internal ID | 9af02da0-fe96-4979-b8ed-ab788693b619 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids |
IUPAC Name | [(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate |
SMILES (Canonical) | CC(=O)OCC1(C2CCC3(C1OC(=O)C4=CC(=C(C=C4)OC)OC)C5CC6C7(CCCC6(C3C2)C5N(C7=O)C)C)O |
SMILES (Isomeric) | CC(=O)OC[C@@]1([C@H]2CC[C@]3([C@@H]1OC(=O)C4=CC(=C(C=C4)OC)OC)[C@H]5C[C@@H]6[C@]7(CCC[C@]6([C@@H]3C2)[C@@H]5N(C7=O)C)C)O |
InChI | InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3/t19-,20-,23+,24+,25+,27-,29+,30-,31-,32-/m0/s1 |
InChI Key | JHLIWGRBPZFFBH-IOHINLLKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H41NO8 |
Molecular Weight | 567.70 g/mol |
Exact Mass | 567.28321727 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 3.40 |
There are no found synonyms. |
![2D Structure of [(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate 2D Structure of [(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-(acetyloxymethyl)-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.210,13.01,8.05,16.010,15]nonadecan-11-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c55d0780-8586-11ee-a2a8-c1dfdec031dd.jpg)
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 | 99.08% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.52% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.43% | 82.69% |
CHEMBL2581 | P07339 | Cathepsin D | 95.78% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 93.47% | 90.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.03% | 95.89% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.31% | 89.62% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.77% | 97.25% |
CHEMBL2535 | P11166 | Glucose transporter | 89.65% | 98.75% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.91% | 93.99% |
CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.45% | 92.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.73% | 89.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.62% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.87% | 100.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.72% | 92.94% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.95% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.97% | 91.07% |
CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.38% | 94.42% |
CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.57% | 85.83% |
CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.20% | 91.43% |
CHEMBL1871 | P10275 | Androgen Receptor | 81.08% | 96.43% |
CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.76% | 92.38% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.57% | 89.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
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.
Aconitum variegatum |
PubChem | 162920897 |
LOTUS | LTS0250575 |
wikiData | Q105128057 |