[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate
Internal ID | 64f655d0-b4cd-4b21-b455-1d8e27376528 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CC(C)C(=O)N |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)C[C@@H](C)C(=O)N |
InChI | InChI=1S/C37H53N3O10/c1-7-40-17-34(18-50-32(43)20-10-8-9-11-23(20)39-26(41)14-19(2)31(38)42)13-12-25(47-4)36-22-15-21-24(46-3)16-35(44,27(22)28(21)48-5)37(45,33(36)40)30(49-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,44-45H,7,12-18H2,1-6H3,(H2,38,42)(H,39,41)/t19-,21-,22-,24+,25+,27-,28+,29-,30+,33+,34+,35-,36+,37-/m1/s1 |
InChI Key | ZWPGENPRTLGXDK-CRNWGPEESA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H53N3O10 |
Molecular Weight | 699.80 g/mol |
Exact Mass | 699.37309490 g/mol |
Topological Polar Surface Area (TPSA) | 179.00 Ų |
XlogP | 0.70 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate 2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[[(3R)-4-amino-3-methyl-4-oxobutanoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4c1ef660-8200-11ee-beed-859d0b67118a.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 | 99.69% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.42% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.67% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.33% | 97.25% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.92% | 82.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.24% | 89.62% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.23% | 97.14% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.05% | 93.03% |
CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.53% | 97.21% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.52% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.37% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.62% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.60% | 93.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.25% | 96.47% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.94% | 96.67% |
CHEMBL2535 | P11166 | Glucose transporter | 83.86% | 98.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.14% | 95.93% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.24% | 91.07% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.16% | 96.95% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.89% | 92.67% |
CHEMBL3891 | P07384 | Calpain 1 | 80.54% | 93.04% |
CHEMBL5028 | O14672 | ADAM10 | 80.38% | 97.50% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.00% | 88.42% |
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.
Delphinium delavayi |
Delphinium formosum |
Delphinium grandiflorum |
Delphinium majus |
Delphinium omeiense |
Delphinium potaninii |
Delphinium umbrosum |
PubChem | 101341025 |
LOTUS | LTS0164847 |
wikiData | Q104400346 |