nigrasin I

Details

• Internal ID: 0df64f16-cdd6-423a-93ee-9737765af31a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(OC2=C(C1=O)C(=CC(=C2C(C)(C)C=C)O)O)C3=C(C=C(C=C3)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(OC2=C(C1=O)C(=CC(=C2C(C)(C)C=C)O)O)C3=C(C=C(C=C3)O)O)C
• InChI: InChI=1S/C25H26O6/c1-6-25(4,5)21-19(29)12-18(28)20-22(30)16(9-7-13(2)3)23(31-24(20)21)15-10-8-14(26)11-17(15)27/h6-8,10-12,26-29H,1,9H2,2-5H3
• InChI Key: HNGMUJGQCGQWFH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₆
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.17293854 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 6.20

Synonyms

• 1283095-34-0
• CHEBI:68020
• 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-
• CHEMBL1773619
• DTXSID201106243
• EX-A5428
• Q27136505
• 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• 2-(2,4-Dihydroxyphenyl)-8-(1,1-dimethyl-2-propen-1-yl)-5,7-dihydroxy-3-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one

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	98.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.52%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	98.21%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	95.77%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.32%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.23%	96.12%
CHEMBL242	Q92731	Estrogen receptor beta	86.00%	98.35%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.52%	90.93%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL3194	P02766	Transthyretin	84.38%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.61%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.34%	94.00%

Plants that contains it

• Morus nigra

Cross-Links

• PubChem: 52951053
• LOTUS: LTS0137743
• wikiData: Q27136505