[(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

Details

• Internal ID: 9018c9f2-8106-43cb-bebc-765f4d81cfc1
• Taxonomy: Alkaloids and derivatives > Ajmaline-sarpagine alkaloids
• IUPAC Name: [(10S,12R,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate
• InChI: InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/t13-,16-,17-,18-,20+,21?/m0/s1
• InChI Key: CLDVMRAEPFQOSD-FBWKIBSESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂N₂O₂
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.168127949 g/mol
• Topological Polar Surface Area (TPSA): 41.90 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.54%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.93%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.61%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.92%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.34%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.58%	99.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.98%	100.00%

Plants that contains it

• Rauvolfia caffra

Cross-Links

• PubChem: 131676012
• LOTUS: LTS0182854
• wikiData: Q104397032