Standard Compound Records

Database Entry: cq_00553

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Biochanin A
Synonyms:Biochanin A;4'-Methylgenistein;491-80-5;4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-;5,7-Dihydroxy-3-p-methoxyphenyl-4H-chromen-4-one;5,7-Dihydroxy-4'-methoxyisoflavone;Biochanin;CCRIS 5449;EINECS 207-744-7;Isoflavone, 5,7-dihydroxy-4'-methoxy- (8CI);NSC 123538;5,7-dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Molecular Weight:284.26348
Formula:C16H12O5
CAS:491-80-5
Isomeric SMILES:COC1=CC=C(C=C1)C2=COC3=CC(=O)C=C(C3=C2O)O
Canonical SMILES:COC1=CC=C(C=C1)C2=COC3=CC(=O)C=C(C3=C2O)O
InChI:InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,18-19H,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.07 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.16 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00814
PubChem SID:206980
PubChem CID:2379
ChemIDplus:000491805
CHEBI:17574
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1332717,10,11,121155.8N_AN_AN_A
2C3211619,30,622127.5N_AN_AN_A
3C3221620,30,732127.5N_AN_AN_A
4C3191521,26,444114.0N_AN_AN_A
5C3201522,26,554114.0N_AN_AN_A
6C3231725,27,86688.5N_AN_AN_A
7C3241825,28,97793.6N_AN_AN_A
8C3181431,16,388132.0N_AN_AN_A
9C4302421,22,3199125.0N_AN_AN_A
10C4262019,20,171111160.0N_AN_AN_A
11C4251923,24,131010185.5N_AN_AN_A
12C4272123,32,141313181.0N_AN_AN_A
13C4282224,32,161414177.0N_AN_AN_A
14C4312518,30,291212119.0N_AN_AN_A
15C4322627,28,291515108.0N_AN_AN_A
16C4292331,32,151616138.5N_AN_AN_A
17O141027,11818N_AN_AN_AN_A
18O151129,21919N_AN_AN_AN_A
19O139251717N_AN_AN_AN_A
20O161218,282121N_AN_AN_AN_A
21O171333,262020N_AN_AN_AN_A
22H10833N_AN_A3.85N_AN_AN_A
23H11833N_AN_A3.85N_AN_AN_A
24H12833N_AN_A3.85N_AN_AN_A
25H3318N_AN_A6.77N_AN_AN_A
26H6521N_AN_A7.52N_AN_AN_A
27H7522N_AN_A7.52N_AN_AN_A
28H4419N_AN_A6.72N_AN_AN_A
29H5420N_AN_A6.72N_AN_AN_A
30H8623N_AN_A6.62N_AN_AN_A
31H9724N_AN_A6.02N_AN_AN_A
32H1114N_AN_A10.7N_AN_AN_A
33H2215N_AN_A10.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:284.068473496
C13N14 Mass data:300.122150901
C12N15 Mass data:284.068473496
C13N15 Mass data:300.122150901

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 1 I7
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: