Alstonerinal

Details

• Internal ID: 6143739e-2b94-4c69-a6d8-3d1633b90334
• Taxonomy: Alkaloids and derivatives > Macroline alkaloids
• IUPAC Name: (1S,12S,13R,18R)-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8,16-pentaene-17-carbaldehyde
• SMILES (Canonical): CC1=C(C2CC3C4=C(CC(C2CO1)N3C)C5=CC=CC=C5N4C)C=O
• SMILES (Isomeric): CC1=C([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)C=O
• InChI: InChI=1S/C21H24N2O2/c1-12-16(10-24)14-8-20-21-15(9-19(22(20)2)17(14)11-25-12)13-6-4-5-7-18(13)23(21)3/h4-7,10,14,17,19-20H,8-9,11H2,1-3H3/t14-,17+,19-,20-/m0/s1
• InChI Key: AUSQYXZCCIDHMV-KTGNWYGMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄N₂O₂
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.183778013 g/mol
• Topological Polar Surface Area (TPSA): 34.50 Ų
• XlogP: 2.30

Synonyms

• CHEMBL2332138

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	98.89%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	96.47%	85.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.52%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.45%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.07%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	92.50%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.52%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.96%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.74%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.66%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.21%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.93%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.76%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.41%	90.08%

Plants that contains it

• Alstonia angustifolia
• Alstonia macrophylla

Cross-Links

• PubChem: 71720002
• LOTUS: LTS0229002
• wikiData: Q104919113