Hyuganin D

Details

• Internal ID: cf7a99f1-6bc9-4e22-aca9-a99129d2402c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C
• InChI: InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1
• InChI Key: BUTUNJHEBGRWGK-QZTJIDSGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 3.00

Synonyms

• [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate
• SERAVSHANIN
• CHEMBL70302
• HY-N4022
• AKOS032962681
• CS-0024462

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.56%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.66%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.94%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.97%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.74%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.70%	91.19%
CHEMBL4040	P28482	MAP kinase ERK2	82.64%	83.82%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.41%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.13%	97.25%

Plants that contains it

• Angelica decursiva
• Angelica furcijuga
• Kitagawia praeruptora
• Levisticum officinale
• Musineon divaricatum

Cross-Links

• PubChem: 10317265
• NPASS: NPC86892
• ChEMBL: CHEMBL70302
• LOTUS: LTS0276166
• wikiData: Q104393553