Qianhucoumarin A

Details

• Internal ID: 3a826e8e-9f4f-4867-ba66-2dadff79ae85
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O
• InChI: InChI=1S/C19H20O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h5-9,16-17,21H,1-4H3/b10-5+/t16-,17-/m1/s1
• InChI Key: QPLSCFLMIOADPA-AVTSYZAUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.60

Synonyms

• [(9R,10R)-9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] (E)-2-methylbut-2-enoate
• 150135-35-6
• 3'-Hydroxy-4'-tigloyloxy-3',4'-dihydroseslin
• HY-N8632
• AKOS040762262
• CS-0148767
• 2-Butenoic acid, 2-methyl-, 9,10-dihydro-9-hydroxy-8,8-dimethyl-2-oxo-2H,8H-benzo(1,2-b:3,4-b')dipyran-10-yl ester, (9R-(9alpha,10alpha(E)))-

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	97.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.43%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.17%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.70%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.57%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	82.27%	83.82%

Plants that contains it

• Angelica decursiva
• Kitagawia praeruptora

Cross-Links

• PubChem: 6444285
• NPASS: NPC135295
• LOTUS: LTS0254507
• wikiData: Q105225459