methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate
Internal ID | aff4c073-b537-49ce-a887-b1b8491e2b67 |
Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
IUPAC Name | methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate |
SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3N(C5=C4C=C(C=C5)OC)C)(CO)C(=O)OC |
SMILES (Isomeric) | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@H]2CC4=C3N(C5=C4C=C(C=C5)OC)C)(CO)C(=O)OC |
InChI | InChI=1S/C23H28N2O4/c1-5-13-11-25-19-10-17(13)23(12-26,22(27)29-4)20(25)9-16-15-8-14(28-3)6-7-18(15)24(2)21(16)19/h5-8,17,19-20,26H,9-12H2,1-4H3/b13-5-/t17-,19-,20-,23+/m0/s1 |
InChI Key | YRBCHUQDMNLZSV-DCTUJPBZSA-N |
Popularity | 0 references in papers |
Molecular Formula | C23H28N2O4 |
Molecular Weight | 396.50 g/mol |
Exact Mass | 396.20490738 g/mol |
Topological Polar Surface Area (TPSA) | 63.90 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate 2D Structure of methyl (1S,12S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-7-methoxy-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9f06e370-86d4-11ee-8ef3-87d037d4ff1e.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 | 99.25% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.82% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.56% | 95.93% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
CHEMBL4208 | P20618 | Proteasome component C5 | 90.80% | 90.00% |
CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 89.43% | 98.59% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.13% | 99.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.71% | 93.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.46% | 86.33% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.75% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.46% | 86.92% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.36% | 92.62% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.03% | 91.07% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.98% | 91.19% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 82.39% | 91.49% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.23% | 89.62% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.16% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.06% | 90.17% |
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 lanceolifera |
PubChem | 163186043 |
LOTUS | LTS0062048 |
wikiData | Q105352702 |