(1S,9R,17S)-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-4,5,12,13,20,21-hexol

Details

• Internal ID: 7970d87d-9875-4c61-a036-1b8636e52b09
• Taxonomy: Alkaloids and derivatives > Protoberberine alkaloids and derivatives
• IUPAC Name: (1S,9R,17S)-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-4,5,12,13,20,21-hexol
• SMILES (Canonical): C1C[N+]23C(CC4=CC(=C(C=C4C2CC5=CC(=C(C=C35)O)O)O)O)C6=CC(=C(C=C61)O)O
• SMILES (Isomeric): C1C[N@+]23[C@@H](CC4=CC(=C(C=C4[C@H]2CC5=CC(=C(C=C35)O)O)O)O)C6=CC(=C(C=C61)O)O
• InChI: InChI=1S/C24H21NO6/c26-19-5-11-1-2-25-16-10-24(31)21(28)7-13(16)4-18(25)15-9-23(30)20(27)6-12(15)3-17(25)14(11)8-22(19)29/h5-10,17-18H,1-4H2,(H5-,26,27,28,29,30,31)/p+1/t17-,18+,25-/m0/s1
• InChI Key: PTYAOGZKZAVRNA-ATLLOTDBSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₂NO₆+
• Molecular Weight: 420.40 g/mol
• Exact Mass: 420.14471242 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 2.90

Synonyms

• CHEMBL486192
• BDBM50377942

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	95.08%	95.62%
CHEMBL1951	P21397	Monoamine oxidase A	91.98%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.12%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.57%	92.94%
CHEMBL3438	Q05513	Protein kinase C zeta	83.82%	88.48%
CHEMBL2581	P07339	Cathepsin D	83.01%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	80.84%	91.00%

Plants that contains it

• Gnetum latifolium

Cross-Links

• PubChem: 11478148
• LOTUS: LTS0104051
• wikiData: Q105214966