Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 8Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8109
- Core Entity Id
- 12186
- Source Entity Count
- 1
- Preferred Name
- Daidzein dimethyl ether
- Name En
- Pubchem Id
- 136419
- Smiles Canonical
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
- Molecular Formula
- C17H14O4
- Molecular Weight
- 282.2950
- Inchikey
- LPNBCGIVZXHHHO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
- Cas Id
- Ob Score
- 24.2850
- Mol Logp
- 3.4772
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7380
- Polar Surface Area
- 44.7600
- Molecular Volume
- 216.0800
- Alogp
- 2.8330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,4'-Dimethoxyisoflavone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Daidzein Dimethyl Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,4'-Dimethoxyisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,4'-dimethoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,4'-dimethoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,4'-dimethoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daidzein Dimethyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daidzein dimethyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daidzein dimethyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
刺果甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI GUO GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyfruit Licorice
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1157-39-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
1157-39-7
Role
alias
Source
TCMBank
Preferred
No
Name
1157-39-7
Role
alias
Source
HERB_v2
Preferred
No
Name
38763_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dimethoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-Dimethoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',7-Dimethoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Di-O-methyldaidzein
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Di-O-methyldaidzein
Role
alias
Source
HERB_v2
Preferred
No
Name
7,4'-Dimethoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dimethoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
7,4'-Dimethoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-3-(p-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-(4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-3-(4-methoxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL12658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL12658
Role
alias
Source
HERB_v2
Preferred
No
Name
Daidzein dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzein dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daidzein dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
DivK1c_006209
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001153
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001177
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003745
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006313
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001297
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001949
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001177
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_523121
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000109
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331724
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000113
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000185
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000209
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001605
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000329
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000697
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057588
Role
alias
Source
TCMBank
Preferred
No
Name
dimethoxydaidzein
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethoxydaidzein
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7,4'-Dimethoxyisoflavone刺果甘草CI GUO GAN CAOPricklyfruit Licorice1157-39-738763_FLUKA4',7-Dimethoxyisoflavone4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-7,4'-Di-O-methyldaidzein7-Methoxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one7-Methoxy-3-(p-methoxyphenyl)-4H-chromen-4-one7-methoxy-3-(4-methoxyphenyl)-4-chromenone7-methoxy-3-(4-methoxyphenyl)chromen-4-one7-methoxy-3-(4-methoxyphenyl)chromoneCHEMBL12658DivK1c_006209KBio1_001153KBio2_001177KBio2_003745KBio2_006313KBio3_001297KBioGR_001949KBioSS_001177Oprea1_523121SPBio_000109ST5331724SpecPlus_000113Spectrum2_000185Spectrum3_000209Spectrum4_001605Spectrum5_000329Spectrum_000697ZINC00057588dimethoxydaidzein
Cross References
Trusted external identifiers retained for this final record.
Cas
1157-39-7
Herb
HBIN012933HBIN022581
Npass
NPC182428
Tcmid
6253
Tcmsp
MOL004976
Sym Map
SMIT06803SMIT21942
Pub Chem
136419
Tcmbank
TCMBANKIN053093TCMBANKIN061840
Itcmdb Generated
ITX-INGREDIENT-C72C3F0CF92BITX-INGREDIENT-E364ED5C8CEF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36804
Jx
1.89065
Jy
1.97637
Bic
0.67983
Cic
1.02427
Phi
3.66309
Sic
0.7668
Log D
2.833
Sc 0
21
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
2.833
Chi 0
14.8196
Chi 1
10.2239
Chi 2
8.80063
In Ch I
InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3
Mol Wt
282.295
Pmi X
58.2978
Energy
30.86
Sc 3 C
7
Sc 3 P
44
Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OCc1(OC([H])([H])[H])c([H])c(OC([H])=C(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
110
Chi 3 C
1.20619
Chi 3 P
8.02292
Chi V 0
11.7518
Chi V 1
6.46677
Chi V 2
4.56909
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.3471
Mol Log P
3.477200000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
78.666
Chi 3 Ch
0
Dipole X
2.16389
Dipole Y
0.11047
Dipole Z
0.00045
Iac Mean
1.39243
In Ch Ikey
LPNBCGIVZXHHHO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
24.28524.2851058124.285106
Suppress
0
Tcm Name
刺果甘草
Admet Bbb
0.024
Chi V 3 C
0.47371
Chi V 3 P
3.38279
Es Sum D O
12.55
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
4
Hbd Count
0
Iac Total
48.7351
Jurs Rasa
0.79272
Jurs Rncg
0.22423
Jurs Rncs
5.14164
Jurs Rpcg
0.28524
Jurs Rpcs
2.13569
Jurs Rpsa
0.20727
Jurs Sasa
460.065
Jurs Tasa
364.705
Jurs Tpsa
95.3601
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.072
Shadow Xz
46.7598
Shadow Yz
18.06
Shadow Nu
4.82551
Tcm Name2
CI GUO GAN CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2487.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
2.16671
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
15.808
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7011
Kappa 2 Am
5.61449
Kappa 3 Am
2.51923
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
12.457
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.236
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.478
Es Sum Dss C
0.457
Es Sum S Ch3
3.178
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-73.1397
Jurs Dpsa 3
47.38
Jurs Fnsa 1
0.57948
Jurs Fnsa 2
-0.90281
Jurs Fnsa 3
-0.07976
Jurs Fpsa 1
0.42051
Jurs Fpsa 2
0.29162
Jurs Fpsa 3
0.02322
Jurs Pnsa 1
266.602
Jurs Pnsa 2
-415.347
Jurs Pnsa 3
-36.6927
Jurs Ppsa 1
193.462
Jurs Ppsa 3
10.6873
Jurs Wnsa 1
122.654
Jurs Wnsa 2
-191.087
Jurs Wnsa 3
-16.881
Jurs Wpsa 1
89.0053
Jurs Wpsa 3
4.91682
Num Pi Bonds
0
Tcm Name En
Pricklyfruit Licorice
Admet Psa 2 D
44.091
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.833
Admet Ext Ppb
0.791653
Drug Likeness
0.738
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.48008
Shadow Xyfrac
0.72962
Shadow Xzfrac
0.83801
Shadow Yzfrac
0.78431
Strain Energy
32.51
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
282.089
Molecular Sasa
476.877
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.409
Shadow Ylength
6.77158
Shadow Zlength
3.40045
Admet Bbb Level
1
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
Molecular Savol
423.002
Molecule Weight
282.31
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.355185
Admet Solubility
-4.097
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC
Herb Alias Names
4',7-Dimethoxyisoflavone1157-39-77-methoxy-3-(4-methoxyphenyl)chromen-4-onedimethoxydaidzeinDaidzein dimethyl ether7,4'-Di-O-methyldaidzein7-Methoxy-3-(4-methoxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 7-methoxy-3-(4-methoxyphenyl)-CHEMBL12658
Minimized Energy
-1.65
Molecular Volume
216.08
Molecular Weight
282.29 g/mol282.291
Num Macro Chains
0
Molecular Formula
C17H14O4
Molecular Formula
C17H14O4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
61.5827
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.992
Admet Ext Hepatotoxic
2.08872
Admet Unknown Alog P98
0
Molecular Surface Area
283.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
44.76
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
7.80857
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0668
Admet Ext Ppb Applicability#Mdpvalue
0.999997
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
8.0561
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106015
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.870871