Protokosin

Details

• Internal ID: 3fcb91d0-c9df-4914-86a1-609d91be0749
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids > Curcuminoids
• IUPAC Name: 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-[[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)OC)O)O
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)C(C)C)OC)O)O
• InChI: InChI=1S/C37H46O12/c1-14(2)26(38)23-32(44)20(12-19-29(41)17(7)35(47-9)24(34(19)46)27(39)15(3)4)31(43)21(33(23)45)13-22-30(42)18(8)36(48-10)25(37(22)49-11)28(40)16(5)6/h14-16,41-46H,12-13H2,1-11H3
• InChI Key: KZRUJLHMLWGQQL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₆O₁₂
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.29892690 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 7.60

Synonyms

• 10091-70-0
• 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]-2,4,6-trihydroxy-5-[[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
• 1-(3-{[2,6-Dihydroxy-4-methoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}-2,4,6-trihydroxy-5-{[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl}phenyl)-2-methylpropan-1-one
• DTXSID30905837
• 1-[3-[[2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl]methyl]-2,4,6-trihydroxy-5-[[2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methyl-1-oxopropyl)-phenyl]methyl]phenyl]-2-methyl-1-propanone
• 1-Propanone, 1-(3-((2,6-dihydroxy-4-methoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl)methyl)-2,4,6-trihydroxy-5-((2-hydroxy-4,6-dimethoxy-3-methyl-5-(2-methyl-1-oxopropyl)phenyl)methyl)phenyl)-2-methyl-

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	93.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	89.54%	95.39%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.89%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.26%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.86%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.74%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.62%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.34%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.37%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.99%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.54%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.50%	99.17%

Plants that contains it

• Hagenia abyssinica

Cross-Links

• PubChem: 160914
• LOTUS: LTS0221418
• wikiData: Q82874417