1.0
2019-08-26 17:00:24 UTC
2019-11-26 03:24:12 UTC
FDB093497
formononetin methylated
C26H28O16
596.494
596.137734822
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
daidzein
OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1
PKNXIIKRAPQZNT-ATVSXTNHSA-N
belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
Isoflavones
Organic compounds
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Aromatic heteropolycyclic compounds
1-hydroxy-2-unsubstituted benzenoids
Benzene and substituted derivatives
Chromones
Heteroaromatic compounds
Hydrocarbon derivatives
Hydroxyisoflavonoids
Organic oxides
Organooxygen compounds
Oxacyclic compounds
Pyranones and derivatives
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Aromatic heteropolycyclic compound
Benzenoid
Benzopyran
Chromone
Heteroaromatic compound
Hydrocarbon derivative
Hydroxyisoflavonoid
Isoflavone
Monocyclic benzene moiety
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organooxygen compound
Oxacycle
Phenol
Pyran
Pyranone
7-hydroxyisoflavones
Isoflavonoids
Isoflavonoids
a 4'-hydroxyisoflavone
an isoflavone
isoflavones
logp
3.30
logs
-3.48
solubility
8.49e-02 g/l
logp
2.73
pka_strongest_acidic
6.48
pka_strongest_basic
-5.3
iupac
7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
average_mass
596.494
mono_mass
596.137734822
smiles
OCC1O[C@@H](OC2O[C@H](C(O)[C@@H](O)[C@@H]2O)C2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)[C@@H](O)[C@@H]1O
formula
C26H28O16
inchi
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1
inchikey
PKNXIIKRAPQZNT-ATVSXTNHSA-N
polar_surface_area
66.76
refractivity
69.7
polarizability
25.75
rotatable_bond_count
1
acceptor_count
4
donor_count
2
physiological_charge
-1
formal_charge
0
Specdb::NmrOneD
1947
Specdb::NmrOneD
166532
Specdb::NmrTwoD
1881
Specdb::CMs
836
Specdb::CMs
2166
Specdb::CMs
5575
Specdb::CMs
30505
Specdb::CMs
31450
Specdb::CMs
32170
Specdb::CMs
38565
Specdb::CMs
160069
Specdb::MsMs
2236
Specdb::MsMs
2237
Specdb::MsMs
2238
Specdb::MsMs
5873
Specdb::MsMs
5874
Specdb::MsMs
5875
Specdb::MsMs
5876
Specdb::MsMs
5877
Specdb::MsMs
5878
Specdb::MsMs
5880
Specdb::MsMs
5881
Specdb::MsMs
5882
Specdb::MsMs
5883
Specdb::MsMs
5884
Specdb::MsMs
5885
Specdb::MsMs
5886
Specdb::MsMs
5887
Specdb::MsMs
11678
Specdb::MsMs
11679
Specdb::MsMs
11680
Specdb::MsMs
18350
Specdb::MsMs
18351
Specdb::MsMs
18352
Specdb::MsMs
20162
Specdb::MsMs
20163
Amaranth
Type 1
specific
Amaranthus
3564
Annual wild rice
Type 1
specific
Zizania aquatica
75727
Barley
Type 1
specific
Hordeum vulgare
4513
Breakfast cereal
Type 2
specific
Bulgur
Type 2
specific
Cereals and cereal products
Unknown
generic
Common buckwheat
Type 1
specific
Fagopyrum esculentum
3617
Common wheat
Type 1
specific
Triticum aestivum
4565
Corn
Type 1
specific
Zea mays
4577
Flour
Type 2
specific
Hard wheat
Type 1
specific
Triticum durum
4567
Millet
Type 1
specific
Panicum miliaceum
4540
Oat
Type 1
specific
Avena sativa
4498
Oriental wheat
Type 1
specific
Triticum turanicum
376534
Quinoa
Type 1
specific
Chenopodium quinoa
63459
Red rice
Type 1
specific
Oryza rufipogon
4529
Rice
Type 1
specific
Oryza sativa
4530
Rye
Type 1
specific
Secale cereale
4550
Sorghum
Type 1
specific
Sorghum bicolor
4558
Soy bean
Type 1
specific
Glycine max
3847
Soy milk
Type 2
specific
Spelt
Type 1
specific
Triticum spelta
58933
Tartary buckwheat
Type 1
specific
Fagopyrum tataricum
62330
Teff
Type 1
specific
Eragrostis tef
110835
Triticale
Type 1
specific
X Triticosecale rimpaui
Wheat
Type 1
specific
Triticum
4564
Wild rice
Type 1
specific
Zizania
15949