[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
Internal ID | d8cfd5a7-b941-4b79-8591-baaafda69525 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate |
SMILES (Canonical) | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OCC7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC |
SMILES (Isomeric) | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OCC7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC |
InChI | InChI=1S/C34H49NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)33-20-14-32(39)29(44-15-19-11-9-8-10-12-19)23(20)34(45-18(2)36,28(38)30(32)43-6)24(27(33)35)25(42-5)26(31)33/h8-12,20-30,37-39H,7,13-17H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,31+,32-,33+,34-/m1/s1 |
InChI Key | FVHNNDMHGOBCCJ-VIMBEHQKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H49NO10 |
Molecular Weight | 631.80 g/mol |
Exact Mass | 631.33564676 g/mol |
Topological Polar Surface Area (TPSA) | 136.00 Ų |
XlogP | 0.10 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate 2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-4-phenylmethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bb2d4790-8600-11ee-a59f-f70db3cf3368.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 | 99.68% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.12% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 97.98% | 98.95% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.38% | 95.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.00% | 83.82% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.37% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.77% | 86.33% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.17% | 94.08% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.07% | 94.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.55% | 94.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.32% | 95.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.91% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.76% | 93.00% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.66% | 92.67% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.03% | 97.28% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.31% | 92.62% |
CHEMBL5028 | O14672 | ADAM10 | 81.46% | 97.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.75% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.10% | 97.09% |
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 nasutum |
PubChem | 163048921 |
LOTUS | LTS0184213 |
wikiData | Q105002404 |