(1S,9S,16S,17S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraen-17-ol

Details

• Internal ID: 01d638ff-b65c-4311-8663-666f584589ec
• Taxonomy: Alkaloids and derivatives > Aspidofractine alkaloids
• IUPAC Name: (1S,9S,16S,17S,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraen-17-ol
• SMILES (Canonical): C1CC23C=CCN4C2C5(C1(CC3O)NC6=CC=CC=C65)CC4
• SMILES (Isomeric): C1C[C@]23C=CCN4[C@H]2[C@]5([C@]1(C[C@@H]3O)NC6=CC=CC=C65)CC4
• InChI: InChI=1S/C19H22N2O/c22-15-12-18-8-7-17(15)6-3-10-21-11-9-19(18,16(17)21)13-4-1-2-5-14(13)20-18/h1-6,15-16,20,22H,7-12H2/t15-,16+,17-,18-,19-/m0/s1
• InChI Key: HWJAYYGEOULNGC-PJVZLEMVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂N₂O
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.173213330 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.40

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	95.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL4208	P20618	Proteasome component C5	90.67%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.96%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.96%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.20%	94.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.45%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%

Plants that contains it

• Kopsia teoi

Cross-Links

• PubChem: 162944205
• LOTUS: LTS0078464
• wikiData: Q105034672