(1S,10R,12S,13E,18S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylic acid
Internal ID | 9ef4555d-1506-457c-9c92-cd7fb7c25194 |
Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
IUPAC Name | (1S,10R,12S,13E,18S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylic acid |
SMILES (Canonical) | CC=C1C[N+]2(CCC34C2(C(CC1C3(CO)C(=O)O)O)NC5=CC=CC=C45)C |
SMILES (Isomeric) | C/C=C\1/C[N+]2(CC[C@@]34C2([C@@H](C[C@@H]1[C@]3(CO)C(=O)O)O)NC5=CC=CC=C45)C |
InChI | InChI=1S/C21H26N2O4/c1-3-13-11-23(2)9-8-20-14-6-4-5-7-16(14)22-21(20,23)17(25)10-15(13)19(20,12-24)18(26)27/h3-7,15,17,22,24-25H,8-12H2,1-2H3/p+1/b13-3-/t15-,17+,19+,20-,21?,23?/m0/s1 |
InChI Key | AHPUGTDAOMLACC-XHFYEUJQSA-O |
Popularity | 0 references in papers |
Molecular Formula | C21H27N2O4+ |
Molecular Weight | 371.40 g/mol |
Exact Mass | 371.19708235 g/mol |
Topological Polar Surface Area (TPSA) | 89.80 Ų |
XlogP | 0.40 |
There are no found synonyms. |
![2D Structure of (1S,10R,12S,13E,18S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylic acid 2D Structure of (1S,10R,12S,13E,18S)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3faf9080-85bf-11ee-8b69-1f3d60d89669.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 | 98.15% | 96.09% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.26% | 94.62% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.54% | 95.56% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.34% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.42% | 90.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.30% | 97.09% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.68% | 94.08% |
CHEMBL2581 | P07339 | Cathepsin D | 85.68% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.47% | 94.23% |
CHEMBL5028 | O14672 | ADAM10 | 82.49% | 97.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.55% | 99.23% |
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 rostrata |
PubChem | 101352948 |
LOTUS | LTS0244661 |
wikiData | Q104912392 |