Cathayanon H

Details

• Internal ID: f2ab7d6f-bca1-40a1-9f33-dbb85e7940f9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
• IUPAC Name: (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)C
• InChI: InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(10-16(22(15)28)8-6-14(3)4)25-24(30)23(29)21-19(27)11-18(26)12-20(21)31-25/h5-6,9-12,24-28,30H,7-8H2,1-4H3/t24-,25+/m0/s1
• InChI Key: HWOOKQWPXZROBV-LOSJGSFVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₆
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.18858861 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 5.70

Synonyms

• 1303438-51-8
• (2R,3R)-3,5,7-trihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
• HY-N9321
• AKOS040756628
• FS-7881
• CS-0159388

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	99.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.36%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.96%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.87%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.11%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.13%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.95%	85.14%

Plants that contains it

• Morus cathayana

Cross-Links

• PubChem: 46844949
• LOTUS: LTS0275786
• wikiData: Q105034750