(1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one
Internal ID | 7e70f6e7-de12-407d-9194-11ed3bd005e7 |
Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
IUPAC Name | (1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one |
SMILES (Canonical) | CC=C1CN(C2CC3=C(C(=O)CC1C2CO)NC4=CC=CC=C34)C |
SMILES (Isomeric) | C/C=C\1/CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@H]2CO)NC4=CC=CC=C34)C |
InChI | InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/b12-3-/t14-,16+,18-/m0/s1 |
InChI Key | PXFBZOLANLWPMH-UYSWTIJWSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H24N2O2 |
Molecular Weight | 324.40 g/mol |
Exact Mass | 324.183778013 g/mol |
Topological Polar Surface Area (TPSA) | 56.30 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of (1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one 2D Structure of (1S,14R,15E,18R)-15-ethylidene-18-(hydroxymethyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/909f5670-86db-11ee-acba-013fb3964b38.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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.54% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.85% | 94.45% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.18% | 93.99% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 88.83% | 98.59% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.29% | 89.00% |
CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.29% | 88.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.62% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.58% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 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.
Tabernaemontana bovina |
Tabernaemontana pachysiphon |
PubChem | 163015309 |
LOTUS | LTS0076125 |
wikiData | Q105216154 |