CID 5281961

Details

• Internal ID: 9efb9ecf-1785-461f-99c1-3f13cd78735e
• Taxonomy: Alkaloids and derivatives > Macroline alkaloids
• IUPAC Name: (1S,12S,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
• SMILES (Canonical): CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)C=O
• SMILES (Isomeric): C/C=C\1/CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
• InChI: InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1
• InChI Key: MHASSCPGKAMILD-PQKPIAESSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀N₂O
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.157563266 g/mol
• Topological Polar Surface Area (TPSA): 36.10 Ų
• XlogP: 2.00

Synonyms

• (1S,12S,13R,14S,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.16%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	89.58%	98.59%
CHEMBL3310	Q96DB2	Histone deacetylase 11	88.91%	88.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	87.18%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.16%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL240	Q12809	HERG	86.22%	89.76%
CHEMBL1902	P62942	FK506-binding protein 1A	85.19%	97.05%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	84.74%	85.00%
CHEMBL228	P31645	Serotonin transporter	83.20%	95.51%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.87%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.87%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.09%	93.40%
CHEMBL2535	P11166	Glucose transporter	80.65%	98.75%

Plants that contains it

• Alstonia yunnanensis
• Rauvolfia caffra
• Rauvolfia serpentina
• Strychnos divaricans

Cross-Links

• PubChem: 5281961
• LOTUS: LTS0072393
• wikiData: Q103785551