Cathayanon I

Details

• Internal ID: c9cdbbdc-6c07-4767-a078-45d293d6a961
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
• IUPAC Name: 2-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)C
• InChI: InChI=1S/C25H28O7/c1-12(2)5-7-14-9-17(22(29)16(21(14)28)8-6-13(3)4)25-24(31)23(30)20-18(27)10-15(26)11-19(20)32-25/h5-6,9-11,24-29,31H,7-8H2,1-4H3
• InChI Key: VESRPTMNCMGDBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₇
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18350323 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 5.30

Synonyms

• 1303438-52-9

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	99.26%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.74%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.21%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.82%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.56%	96.12%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.38%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.04%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.20%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.59%	97.09%

Plants that contains it

• Morus cathayana

Cross-Links

• PubChem: 75219224
• LOTUS: LTS0234031
• wikiData: Q105284830