Parsonsianidine

Details

• Internal ID: 26cd9840-6146-44d1-8b65-9ebbe9ed7949
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,4R,5S,8R,9S,19R)-4-butan-2-yl-9-ethyl-4,5,9-trihydroxy-8-methyl-2,7,11-trioxa-16-azatricyclo[11.5.1.016,19]nonadec-13-ene-3,6,10-trione
• SMILES (Canonical): CCC(C)C1(C(C(=O)OC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CC)O)C)O)O
• SMILES (Isomeric): CCC(C)[C@]1([C@@H](C(=O)O[C@@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CC)O)C)O)O
• InChI: InChI=1S/C22H33NO9/c1-5-12(3)22(29)17(24)18(25)31-13(4)21(28,6-2)19(26)30-11-14-7-9-23-10-8-15(16(14)23)32-20(22)27/h7,12-13,15-17,24,28-29H,5-6,8-11H2,1-4H3/t12?,13-,15-,16-,17-,21+,22-/m1/s1
• InChI Key: QFQNRSCMBIGVFI-VNEORSPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₉
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.21553163 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.30

Synonyms

• AKOS040735952

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.46%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.46%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.13%	94.66%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.34%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.45%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.81%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.75%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.72%	93.04%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.24%	96.47%
CHEMBL4208	P20618	Proteasome component C5	82.21%	90.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.15%	90.08%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.91%	90.24%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.66%	90.24%
CHEMBL4072	P07858	Cathepsin B	81.20%	93.67%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.07%	96.38%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.79%	98.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.48%	91.11%

Plants that contains it

• Parsonsia alboflavescens

Cross-Links

• PubChem: 134714989
• LOTUS: LTS0238779
• wikiData: Q104397996