(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol
| Internal ID | a4b9c612-8935-4c93-8663-dfd0216f5155 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H30N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-8,15-17,25,37-38H,9-14H2,1-2H3/t25-/m0/s1 |
| InChI Key | MGQBZFRSIWBOLY-VWLOTQADSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H30N2O6 |
| Molecular Weight | 562.60 g/mol |
| Exact Mass | 562.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 93.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of (21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4cc702a0-854f-11ee-8ded-233e823ad292.jpg "2D Structure of (21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25(33),26,28(32),35-tridecaene-13,26-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.52% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.48% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.14% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.71% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.89% | 95.89% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 90.38% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.48% | 95.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.28% | 95.78% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.90% | 82.38% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.61% | 97.53% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.60% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.75% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.53% | 90.71% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.23% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.88% | 93.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.89% | 96.77% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.66% | 95.34% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.92% | 90.95% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.75% | 82.67% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.59% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.45% | 99.23% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.11% | 95.12% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.01% | 92.94% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.92% | 93.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.81% | 99.18% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
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.
| Cebatha pendula |
| PubChem | 162966091 |
| LOTUS | LTS0035916 |
| wikiData | Q104888240 |