methyl (2S,3R,4R)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Internal ID | 49be4c79-881c-49f5-9d1b-1dfc4caed207 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
IUPAC Name | methyl (2S,3R,4R)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
SMILES (Canonical) | COC(=O)C1=COC(C(C1CC2C3=C(CCN2)C4=CC=CC=C4N3)C=C)OC5C(C(C(C(O5)CO)O)O)O |
SMILES (Isomeric) | COC(=O)C1=CO[C@H]([C@@H]([C@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
InChI | InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16-,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
InChI Key | XBAMJZTXGWPTRM-YNUCFGNCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C27H34N2O9 |
Molecular Weight | 530.60 g/mol |
Exact Mass | 530.22643067 g/mol |
Topological Polar Surface Area (TPSA) | 163.00 Ų |
XlogP | 0.60 |
There are no found synonyms. |
![2D Structure of methyl (2S,3R,4R)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate 2D Structure of methyl (2S,3R,4R)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8a18b580-81f6-11ee-9ad4-ad15c4918b01.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.30% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 93.62% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.62% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 89.28% | 97.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.30% | 95.83% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.92% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.47% | 94.73% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.85% | 92.62% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
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.
Alstonia angustiloba |
Alstonia scholaris |
Amsonia orientalis |
Chimarrhis turbinata |
Palicourea acuminata |
Rauvolfia serpentina |
Strychnos mellodora |
Tabernaemontana bovina |
PubChem | 154497529 |
LOTUS | LTS0166383 |
wikiData | Q104888293 |