[(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 7cdb9596-13f2-41e1-9eee-22d3a24342bf |
| Taxonomy | Alkaloids and derivatives > Hasubanan alkaloids |
| IUPAC Name | [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)O)OC4(C(C(C3)OC(=O)C6=CC(=C(C=C6)O)OC)OC)OC |
| SMILES (Isomeric) | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4([C@H]([C@H](C3)OC(=O)C6=CC(=C(C=C6)O)OC)OC)OC |
| InChI | InChI=1S/C28H33NO9/c1-29-11-10-26-13-21(37-25(32)15-6-8-17(30)19(12-15)34-3)24(35-4)28(36-5)27(26,29)14-20(38-28)16-7-9-18(33-2)23(31)22(16)26/h6-9,12,20-21,24,30-31H,10-11,13-14H2,1-5H3/t20-,21-,24-,26-,27-,28-/m0/s1 |
| InChI Key | DTWWCAVKBUKGQG-WYDMWVAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33NO9 |
| Molecular Weight | 527.60 g/mol |
| Exact Mass | 527.21553163 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5144c4f0-858f-11ee-b3a9-47a0dc1412d7.jpg "2D Structure of [(1S,8S,10S,11R,12S,13S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-yl] 4-hydroxy-3-methoxybenzoate")
| 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 | 97.25% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.55% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.52% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.74% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.34% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.19% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.60% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.32% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.62% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.20% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.14% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.13% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.75% | 93.03% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.45% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.17% | 91.07% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.98% | 91.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.53% | 90.20% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.12% | 91.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.01% | 97.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.13% | 92.94% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 82.89% | 85.83% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 82.76% | 93.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.25% | 85.49% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.63% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.50% | 95.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.16% | 97.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.00% | 93.65% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.53% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.24% | 90.71% |
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.
| Stephania longa |
| PubChem | 11713435 |
| LOTUS | LTS0121384 |
| wikiData | Q104989068 |