Plakoridine A

Details

• Internal ID: 6923722d-febb-4aa1-85d6-ceaf81a3e79b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: methyl (2S,3S,4R,5E)-4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-5-(2-oxooctadecylidene)-2-propylpyrrolidine-3-carboxylate
• SMILES (Canonical): CCCCCCCCCCCCCCCCC(=O)C=C1C(C(C(N1CCC2=CC=C(C=C2)O)CCC)C(=O)OC)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCC(=O)/C=C/1\[C@@H]([C@H]([C@@H](N1CCC2=CC=C(C=C2)O)CCC)C(=O)OC)O
• InChI: InChI=1S/C35H57NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(38)27-32-34(39)33(35(40)41-3)31(19-5-2)36(32)26-25-28-21-23-29(37)24-22-28/h21-24,27,31,33-34,37,39H,4-20,25-26H2,1-3H3/b32-27+/t31-,33-,34-/m0/s1
• InChI Key: ULFKEEJTLUNSEY-CWJJWNJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₇NO₅
• Molecular Weight: 571.80 g/mol
• Exact Mass: 571.42367392 g/mol
• Topological Polar Surface Area (TPSA): 87.10 Ų
• XlogP: 10.40

Synonyms

• SCHEMBL21996495
• DTXSID601031468

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
CHEMBL2581	P07339	Cathepsin D	99.42%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.83%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.10%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.28%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.10%	100.00%
CHEMBL240	Q12809	HERG	90.61%	89.76%
CHEMBL3891	P07384	Calpain 1	90.05%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.54%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.20%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.03%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.05%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.68%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.39%	94.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.26%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.11%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	80.01%	94.73%

Plants that contains it

• Broussonetia kazinoki
• Salvia divinorum

Cross-Links

• PubChem: 10257462
• LOTUS: LTS0098903
• wikiData: Q104399397