Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20495
- Core Entity Id
- 25962
- Source Entity Count
- 1
- Preferred Name
- Glycitein
- Name En
- Pubchem Id
- 5317750
- Smiles Canonical
- COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- DXYUAIFZCFRPTH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
- Cas Id
- 40957-83-3
- Ob Score
- 50.4789
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9800
- Molecular Volume
- 209.9100
- Alogp
- 2.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycitein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glycitein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glycitein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glycitein
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
4',7-Dihydroxy-6-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',7-Dihydroxy-6-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
40957-83-3
Role
alias
Source
TCMBank
Preferred
No
Name
40957-83-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
40957-83-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dihydroxy-6-methoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
7,4'-Dihydroxy-6-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dihydroxy-6-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
92M5F28TVF
Role
alias
Source
itcmdb_public
Preferred
No
Name
92M5F28TVF
Role
alias
Source
HERB_v2
Preferred
No
Name
C14536
Role
alias
Source
TCMBank
Preferred
No
Name
Glycitein
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331727
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-92M5F28TVF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-92M5F28TVF
Role
alias
Source
itcmdb_public
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
大豆;黑大豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA DOU;HEI DA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Soyabean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
淡豆豉Semen Sojae Praepatum4',7-Dihydroxy-6-methoxyisoflavone40957-83-34H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7,4'-Dihydroxy-6-methoxyisoflavone7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-one7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4-chromenone7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-chromone7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one92M5F28TVFC14536ST5331727UNII-92M5F28TVF1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing大豆;黑大豆DA DOU;HEI DA DOUBlack Soyabean
Cross References
Trusted external identifiers retained for this final record.
Cas
40957-83-3
Hit
C0765
Herb
HBIN028141
Npass
NPC100971
Tcmid
8817
Tcmsp
MOL008400
Sym Map
SMIT00729
Tcm Id
12929129301293112932145581455914560200953944
Pub Chem
5317750
Tcmbank
TCMBANKIN046658TCMBANKIN053071
Itcmdb Generated
ITX-INGREDIENT-265C2B1978FA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
1.97457
Jy
2.06746
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
1.832
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.366
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.16122
In Ch I
InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
Mol Wt
284.267
Pmi X
81.8886
Cas Id
40957-83-3
Energy
31.36
Sc 3 C
8
Sc 3 P
45
Smiles
C([H])([H])([H])Oc1c([H])c(C(C(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])O3)=O)c3c([H])c1O[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.48899
Chi 3 P
8.07155
Chi V 0
11.1606
Chi V 1
6.21827
Chi V 2
4.54559
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.879800000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.591
Chi 3 Ch
0
Dipole X
1.74402
Dipole Y
2.70087
Dipole Z
0.00012
Iac Mean
1.44957
In Ch Ikey
DXYUAIFZCFRPTH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.4789136650.47891450.479
Suppress
0
Tcm Name
淡豆豉
Admet Bbb
-0.638
Chi V 3 C
0.53563
Chi V 3 P
3.25237
Es Sum D O
12.533
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.63097
Jurs Rncg
0.19363
Jurs Rncs
10.1245
Jurs Rpcg
0.25187
Jurs Rpcs
2.0075
Jurs Rpsa
0.36902
Jurs Sasa
459.337
Jurs Tasa
289.831
Jurs Tpsa
169.505
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.7331
Shadow Xz
42.1618
Shadow Yz
22.6355
Shadow Nu
4.41486
Tcm Name2
DA DOU;HEI DA DOU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/淡豆豉/structure/glycitein.mol2
Reference
661, 4415, 4630
Chi V 3 Ch
0
Dipole Mag
3.21501
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
18.999
Es Sum Ss O
10.416
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6629
Kappa 2 Am
5.23174
Kappa 3 Am
2.38957
Num Hdonors
2
Num Chains
5
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
9.04
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.463
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.336
Es Sum Dss C
0.134
Es Sum S Ch3
1.409
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-127.963
Jurs Dpsa 3
71.2748
Jurs Fnsa 1
0.63929
Jurs Fnsa 2
-1.19163
Jurs Fnsa 3
-0.13531
Jurs Fpsa 1
0.3607
Jurs Fpsa 2
0.28343
Jurs Fpsa 3
0.01986
Jurs Pnsa 1
293.65
Jurs Pnsa 2
-547.359
Jurs Pnsa 3
-62.1508
Jurs Ppsa 1
165.687
Jurs Ppsa 3
9.12398
Jurs Wnsa 1
134.884
Jurs Wnsa 2
-251.422
Jurs Wnsa 3
-28.5481
Jurs Wpsa 1
76.1061
Jurs Wpsa 3
4.19098
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
76.791
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
2
Es Count Ss O
2
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
5
Num H Donors
2
Admet Alog P98
2.366
Admet Ext Ppb
-3.49487
Drug Likeness
0.756
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.30726
Shadow Xyfrac
0.63533
Shadow Xzfrac
0.82602
Shadow Yzfrac
0.79629
Strain Energy
32.94
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
284.068
Molecular Sasa
459.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.0114
Shadow Ylength
8.36009
Shadow Zlength
3.4002
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Molecular Savol
410.448
Molecule Weight
284.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.00282
Admet Solubility
-3.195
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
Herb Alias Names
40957-83-37,4'-Dihydroxy-6-methoxyisoflavone4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one7-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one4',7-Dihydroxy-6-methoxyisoflavone7-Hydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-1-benzopyran-4-oneUNII-92M5F28TVF92M5F28TVF
Minimized Energy
-1.58
Molecular Volume
209.91
Molecular Weight
284.263
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.899
Admet Ext Hepatotoxic
0.505267
Admet Unknown Alog P98
0
Molecular Surface Area
271.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.70743
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4965
Admet Ext Ppb Applicability#Mdpvalue
0.956718
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
8.42456
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008446
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.738176