[(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-methoxy-3-methyl-4-oxobutanoyl]amino]benzoate
Internal ID | 1bc73c74-9182-41d9-82a2-df5de68f6295 |
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-methoxy-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)OC |
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)OC |
InChI | InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-27(41)15-20(2)32(42)50-7)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)48-5)38(45,34(37)40)31(49-6)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,41)/t20-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1 |
InChI Key | VVIAIZXJXAAIDF-RBTYOVNSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H54N2O11 |
Molecular Weight | 714.80 g/mol |
Exact Mass | 714.37276054 g/mol |
Topological Polar Surface Area (TPSA) | 162.00 Ų |
XlogP | 1.70 |
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-methoxy-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-methoxy-3-methyl-4-oxobutanoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/27ad9ae0-845d-11ee-a6df-bda9689dc08c.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 | 99.50% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.15% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.03% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.82% | 97.09% |
CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.58% | 92.67% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.35% | 97.14% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.79% | 96.38% |
CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.11% | 93.03% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.80% | 89.62% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.75% | 95.93% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.28% | 82.69% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.03% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.16% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.73% | 91.19% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.95% | 97.21% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.31% | 92.62% |
CHEMBL2535 | P11166 | Glucose transporter | 84.19% | 98.75% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.94% | 96.67% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.75% | 91.65% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.14% | 91.07% |
CHEMBL5028 | O14672 | ADAM10 | 81.53% | 97.50% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.64% | 96.47% |
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 andersonii |
Delphinium delavayi |
Delphinium grandiflorum var. fangshanense |
PubChem | 162873554 |
LOTUS | LTS0209226 |
wikiData | Q105297673 |