[(1R,2S,3R,4R,5S,6S,7R,8R,10R,13R,14R,16R,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
| Internal ID | 24edd1cb-7019-46a3-a986-332645c6c788 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | [(1R,2S,3R,4R,5S,6S,7R,8R,10R,13R,14R,16R,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| SMILES (Canonical) | CN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC |
| SMILES (Isomeric) | CN1C[C@@]2([C@@H](C[C@H]([C@]34[C@@H]2[C@H](C([C@H]31)[C@@]5([C@@H]6[C@@H]4C[C@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@H]5O)OC)O)O)OC)OC)O)COC |
| InChI | InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17+,18+,19+,20?,21-,22+,23+,24+,25+,26-,28-,29-,30+,31+/m0/s1 |
| InChI Key | PULWZCUZNRVAHT-KULHUQEMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H43NO10 |
| Molecular Weight | 589.70 g/mol |
| Exact Mass | 589.28869657 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R,5S,6S,7R,8R,10R,13R,14R,16R,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7c388cc0-8615-11ee-a113-3bab82363db1.jpg "2D Structure of [(1R,2S,3R,4R,5S,6S,7R,8R,10R,13R,14R,16R,17S,18R)-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate")
| 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 | 99.39% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.91% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.44% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.82% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.76% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.72% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.71% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.90% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.35% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.48% | 87.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.38% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.16% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.53% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.89% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.02% | 98.75% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.39% | 85.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.54% | 94.00% |
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.
| There are no matching plants. |
| PubChem | 122173204 |
| LOTUS | LTS0033476 |
| wikiData | Q105215155 |