Posthumulone

Details

• Internal ID: 6fefc8d7-6975-4313-9222-599587da3952
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
• IUPAC Name: 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-propanoylcyclohexa-2,4-dien-1-one
• SMILES (Canonical): CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
• SMILES (Isomeric): CCC(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
• InChI: InChI=1S/C19H26O5/c1-6-14(20)15-16(21)13(8-7-11(2)3)17(22)19(24,18(15)23)10-9-12(4)5/h7,9,21-22,24H,6,8,10H2,1-5H3
• InChI Key: ICKPYUKAWSXKMY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₅
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.17802393 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 3.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.26%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.09%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.45%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.35%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.46%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.06%	96.90%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 12314502
• LOTUS: LTS0075320
• wikiData: Q104250639