Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16107
- Core Entity Id
- 21073
- Source Entity Count
- 1
- Preferred Name
- Daidzin
- Name En
- Pubchem Id
- 107971
- Smiles Canonical
- O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12
- Molecular Formula
- C21H20O9
- Molecular Weight
- 416.3820
- Inchikey
- KYQZWONCHDNPDP-QNDFHXLGSA-N
- Inchi
- InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
- Cas Id
- 552-66-9
- Ob Score
- 14.3150
- Mol Logp
- 0.3443
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4060
- Polar Surface Area
- 145.9100
- Molecular Volume
- 305.6100
- Alogp
- 0.4520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daidzin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daidzin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daidzin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Daidzin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
daidzin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淡豆豉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Semen Sojae Praepatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1329-08-4
Role
alias
Source
TCMBank
Preferred
No
Name
28572-56-7
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
30408_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-18-00-01808 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
552-66-9
Role
alias
Source
HERB_v2
Preferred
No
Name
552-66-9
Role
alias
Source
TCMBank
Preferred
No
Name
552-66-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-O-B-D-GLUCOPYRANOSIDE
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_002092
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0059741
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0059741
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0059741
Role
alias
Source
TCMBank
Preferred
No
Name
C10216
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:42202
Role
alias
Source
TCMBank
Preferred
No
Name
DZN
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzein 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daidzein 7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzein 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Daidzein 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Daidzein 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daidzein 7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzein-7-O-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzin
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Daidzoside
Role
alias
Source
TCMBank
Preferred
No
Name
Daidzoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050013
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000530
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163532-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL14477668
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4R2X91A5M5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4R2X91A5M5
Role
alias
Source
itcmdb_public
Preferred
No
Name
daidzein 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
daidzein 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
daidzein 7-O-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.28-comp34
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
粉葛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEN GE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thomson Kudzuvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
淡豆豉Semen Sojae Praepatum1329-08-428572-56-73-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone3-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone30408_FLUKA4-18-00-01808 (Beilstein Handbook Reference)552-66-97-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one7-O-B-D-GLUCOPYRANOSIDEACon1_002092BRN 0059741C10216CHEBI:42202DZNDaidzein 7-O-glucosideDaidzein 7-glucosideDaidzein-7-O-beta-D-glucopyranosideDaidzosideLMPK12050013MEGxp0_000530NCGC00163532-01SCHEMBL14477668UNII-4R2X91A5M5daidzein 7-O-beta-D-glucosidenchembio.2007.28-comp341.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing粉葛FEN GEThomson Kudzuvine
Cross References
Trusted external identifiers retained for this final record.
Cas
552-66-9
Hit
C1279
Herb
HBIN022582
Npass
NPC161749
Tcmid
4605
Tcmsp
MOL009720
Sym Map
SMIT00298
Tcm Id
127161271712718145231452414525148881488917998179991800018001222035194
Pub Chem
107971
Tcmbank
TCMBANKIN043473TCMBANKIN054170
Etcm Ingredient
Daidzin
Itcmdb Generated
ITX-INGREDIENT-743705B79581ITX-INGREDIENT-AEEC42FDDB0B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93957
Jx
1.4656
Jy
1.55307
Bic
0.73533
Cic
0.96731
Phi
5.78028
Sic
0.80286
Log D
0.207
Sc 0
30
Sc 1
33
Sc 2
48
Type
Blood ingredients,Other ingredients
Alog P
0.452
Chi 0
21.4135
Chi 1
14.3842
Chi 2
13.2005
In Ch I
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
416.3820000000001
Pmi X
186.033
Cas Id
552-66-9
Energy
34.53
Sc 3 C
12
Sc 3 P
66
Smiles
C1([H])=C(c2c([H])c([H])c(O[H])c([H])c2[H])C(c3c(O1)c([H])c(O[C@]([H])(O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])c([H])c3[H])=O
Zagreb
162
37 Flag
37
Chi 3 C
2.20143
Chi 3 P
11.9491
Chi V 0
15.5817
Chi V 1
9.20927
Chi V 2
6.99846
C Count
21
Kappa 1
23.168
Kappa 2
9.86805
Kappa 3
4.8595
Mol Log P
0.3442999999999994
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.559
Chi 3 Ch
0
Dipole X
-1.3129
Dipole Y
2.2212
Dipole Z
-0.12728
Iac Mean
1.49972
In Ch Ikey
KYQZWONCHDNPDP-QNDFHXLGSA-N
Is Chiral
0
Ob Score
14.31514.31528514.31528504
Suppress
0
Tcm Name
淡豆豉
Chi V 3 C
0.89018
Chi V 3 P
5.02506
Es Sum D O
12.811
Es Sum T N
0
E Adj Equ
468.574
E Adj Mag
632.156
Hba Count
4
Hbd Count
5
Iac Total
74.9862
Jurs Rasa
0.53892
Jurs Rncg
0.11479
Jurs Rncs
4.57553
Jurs Rpcg
0.14713
Jurs Rpcs
1.10163
Jurs Rpsa
0.46107
Jurs Sasa
601.878
Jurs Tasa
324.37
Jurs Tpsa
277.509
Num Atoms
30
Num Bonds
33
Num Rings
4
Shadow Xy
111.2
Shadow Xz
64.6217
Shadow Yz
30.5556
Shadow Nu
4.35661
Tcm Name2
FEN GE
V Adj Equ
340.417
V Adj Mag
398.93
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/淡豆豉/structure/daidzin.mol2
Reference
2, 660, 4630, 5508
Chi V 3 Ch
0
Dipole Mag
2.58333
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
48.451
Es Sum Ss O
16.432
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7887
Kappa 2 Am
8.34148
Kappa 3 Am
3.96133
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
10.532
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.377
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.3
Es Sum Dss C
0.047
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.208
Jurs Dpsa 3
121.27
Jurs Fnsa 1
0.74357
Jurs Fnsa 2
-2.54919
Jurs Fnsa 3
-0.1788
Jurs Fpsa 1
0.25642
Jurs Fpsa 2
0.34474
Jurs Fpsa 3
0.02269
Jurs Pnsa 1
447.543
Jurs Pnsa 2
-1534.3
Jurs Pnsa 3
-107.61
Jurs Ppsa 1
154.335
Jurs Ppsa 3
13.66
Jurs Wnsa 1
269.366
Jurs Wnsa 2
-923.461
Jurs Wnsa 3
-64.7681
Jurs Wpsa 1
92.891
Jurs Wpsa 3
8.22167
Num Pi Bonds
0
Tcm Name En
Semen Sojae Praepatum
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.572
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.049
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.452
Admet Ext Ppb
-17.7904
Drug Likeness
0.406
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
0
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
9
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
30
Rad Of Gyration
3.94585
Shadow Xyfrac
0.61897
Shadow Xzfrac
0.73913
Shadow Yzfrac
0.74098
Strain Energy
36.14
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
416.111
Molecular Sasa
588.024
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5165
Shadow Ylength
9.20512
Shadow Zlength
4.47975
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Molecular Savol
520.637
Molecule Weight
416.41
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.45596
Admet Solubility
-2.263
Canonical Smiles
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
552-66-9DaidzosideDaidzein 7-O-glucosideDaidzein 7-glucosideDaidzein-7-glucosidedaidzein 7-O-beta-D-glucoside7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneUNII-4R2X91A5M5BRN 0059741
Minimized Energy
-1.61
Molecular Weight
416.110
Molecular Volume
305.61
Molecular Weight
416.378
Molecule Formula
C21H20O9
Num Macro Chains
0
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Molecular Formula
C21H20O9
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.848
Admet Ext Hepatotoxic
-0.598768
Admet Unknown Alog P98
0
Molecular Surface Area
379.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.406
Admet Ext Ppb Applicability#Md
12.2338
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.896
Admet Ext Ppb Applicability#Mdpvalue
0.054444
Molecular Fractional Polar Surface Area
0.384
Admet Ext Hepatotoxic Applicability#Md
10.2187
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000389
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.05478
Quantitative Estimate Of Drug Likeness（Qed）
0.406