Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3684
- Core Entity Id
- 7281
- Source Entity Count
- 1
- Preferred Name
- Calycosin
- Name En
- Pubchem Id
- 5280448
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- ZZAJQOPSWWVMBI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
- Cas Id
- 67492-31-3
- Ob Score
- 47.7518
- 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
- 207.8500
- Alogp
- 2.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3',7-Dihydroxy-4'-Methoxy-Isoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3',7-dihydroxy-4'-methoxy-isoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3',7-dihydroxy-4'-methoxy-isoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',7-dihydroxy-4'-methoxy-isoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calycosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calycosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calycosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
calycosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘;黄耆;海藻;当归;鸡血藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargassum pallidum;膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thermopsis spp. (Fabaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sophora flavescens;Astragalus root;Angelica sinensis;spatholobus stem;Sargassum pallidum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
09N3E8P7TA
Role
alias
Source
TCMBank
Preferred
No
Name
20575-57-9
Role
alias
Source
TCMBank
Preferred
No
Name
20575-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
20575-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-dihydroxy-4'-methoxy-isoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',7-dihydroxy-4'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',7-dihydroxy-4'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-hydroxy-formononetin
Role
alias
Source
TCMBank
Preferred
No
Name
3'-hydroxyformononetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-hydroxyformononetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methoxy-3-oxidanyl-phenyl)-7-oxidanyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
575C579
Role
alias
Source
TCMBank
Preferred
No
Name
7,3'-dihydroxy-4'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3'-dihydroxy-4'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,3'-dihydroxy-4'-methoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
A814711
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8043
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQX1G
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000650
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015896719
Role
alias
Source
TCMBank
Preferred
No
Name
AN-8397
Role
alias
Source
TCMBank
Preferred
No
Name
BG01576591
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K05039497-001-01-6
Role
alias
Source
TCMBank
Preferred
No
Name
C-17889
Role
alias
Source
TCMBank
Preferred
No
Name
C01562
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17793
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17793
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17793
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL241608
Role
alias
Source
TCMBank
Preferred
No
Name
CS-3715
Role
alias
Source
TCMBank
Preferred
No
Name
Calycosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Calycosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70174580
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0630465
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268B05
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8109
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8109
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 8109
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0519
Role
alias
Source
TCMBank
Preferred
No
Name
I07-0176
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050056
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7559555984
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001325
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00210598
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000876988
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-659
Role
alias
Source
TCMBank
Preferred
No
Name
N1412
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169494-01
Role
alias
Source
TCMBank
Preferred
No
Name
NP-004576
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100254
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL73013
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440659
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-09N3E8P7TA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-09N3E8P7TA
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-09N3E8P7TA
Role
alias
Source
itcmdb_public
Preferred
No
Name
X1103
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6018563
Role
alias
Source
TCMBank
Preferred
No
Name
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
calycosin
Role
alias
Source
TCMBank
Preferred
No
Name
calycosin (OLD)
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',7-Dihydroxy-4'-Methoxy-Isoflavone苦蔘;黄耆;海藻;当归;鸡血藤Sargassum pallidum;膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicusThermopsis spp. (Fabaceae)Sophora flavescens;Astragalus root;Angelica sinensis;spatholobus stem;Sargassum pallidum09N3E8P7TA20575-57-93',7-dihydroxy-4'-methoxyisoflavone3'-hydroxy-formononetin3'-hydroxyformononetin3-(4-methoxy-3-oxidanyl-phenyl)-7-oxidanyl-chromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-575C5797,3'-dihydroxy-4'-methoxyisoflavone7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromone7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-1-benzopyran-4-one7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-chromenone7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-oneA814711AC-8043AC1NQX1GACon1_000650AKOS015896719AN-8397BG01576591BRD-K05039497-001-01-6C-17889C01562CHEBI:17793CHEMBL241608CS-3715DTXSID70174580FT-0630465HMS2268B05HSDB 8109HY-N0519I07-0176LMPK12050056MCULE-7559555984MEGxp0_001325MFCD00210598MLS000876988MolPort-001-741-659N1412NCGC00169494-01NP-004576Q-100254SCHEMBL73013SMR000440659UNII-09N3E8P7TAX1103ZINC6018563ZZAJQOPSWWVMBI-UHFFFAOYSA-Ncalycosin (OLD)2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
20575-57-967492-31-3
Hit
C1208
Herb
HBIN007776HBIN019425
Npass
NPC80710
Tcmid
3004
Tcmsp
MOL000417MOL011078
Sym Map
SMIT01316SMIT03025SMIT12030
Tcm Id
1650519739197406008
Pub Chem
5280448
Tcmbank
TCMBANKIN039242TCMBANKIN054303TCMBANKIN061496
Itcmdb Generated
ITX-INGREDIENT-02AF29CCA1A0ITX-INGREDIENT-05E012FBD5DAITX-INGREDIENT-92BE5DEFFD9D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
1.94908
Jy
2.03893
Bic
0.75201
Cic
0.66666
Phi
3.40385
Sic
0.84821
Log D
2.002
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/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
67.22367.6191
Cas Id
67492-31-3
Energy
31.0231.86
Sc 3 C
8
Sc 3 P
45
Smiles
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)Oc1(O[H])c([H])c(OC([H])=C(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.48899
Chi 3 P
8.04229
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
2.879800000000002
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
0.549181.88002
Dipole Y
-0.4022-1.88234
Dipole Z
-0.00020.00032
Iac Mean
1.44957
In Ch Ikey
ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.7518278350.70257350.7025731250.703
Suppress
01
Tcm Name
苦蔘;黄耆;海藻;当归;鸡血藤
Admet Bbb
-0.638
Chi V 3 C
0.53563
Chi V 3 P
3.24804
Es Sum D O
12.451
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
0.629130.63099
Jurs Rncg
0.19414
Jurs Rncs
10.151410.193
Jurs Rpcg
0.25351
Jurs Rpcs
1.775671.95936
Jurs Rpsa
0.3690.37086
Jurs Sasa
450.7455.877
Jurs Tasa
283.552287.658
Jurs Tpsa
167.148168.219
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.428379.4996
Shadow Xz
45.121745.2795
Shadow Yz
18.830518.9312
Shadow Nu
4.691424.69863
Tcm Name2
Sargassum pallidum;膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicusThermopsis spp. (Fabaceae)
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/3',7-dihydroxy-4'-methoxy-isoflavone.mol2/TCM_database/2007_3d_all/03004.mol2
Reference
2205, 1521, 3785, 4095, 5208, 5247, 5508
Chi V 3 Ch
0
Dipole Mag
1.922561.96081
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
19.195
Es Sum Ss O
10.352
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
8.989
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.494
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.31
Es Sum Dss C
0.089
Es Sum S Ch3
1.449
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-178.258-187.783
Jurs Dpsa 3
70.028670.3886
Jurs Fnsa 1
0.697750.70595
Jurs Fnsa 2
-1.29681-1.31205
Jurs Fnsa 3
-0.13514-0.13577
Jurs Fpsa 1
0.294040.30224
Jurs Fpsa 2
0.229440.23584
Jurs Fpsa 3
0.019260.0196
Jurs Pnsa 1
314.479321.83
Jurs Pnsa 2
-584.468-598.13
Jurs Pnsa 3
-61.1913-61.6061
Jurs Ppsa 1
134.047136.221
Jurs Ppsa 3
8.782458.8373
Jurs Wnsa 1
141.736146.715
Jurs Wnsa 2
-263.42-272.674
Jurs Wnsa 3
-27.5789-28.0848
Jurs Wpsa 1
61.10961.3947
Jurs Wpsa 3
3.982964.00372
Num Pi Bonds
0
Tcm Name En
Sophora flavescens;Astragalus root;Angelica sinensis;spatholobus stem;Sargassum pallidum
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
-3.05872
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
3.588813.59527
Shadow Xyfrac
0.693750.69513
Shadow Xzfrac
0.831940.83333
Shadow Yzfrac
0.77160.77777
Strain Energy
32.5933.44
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
15.951415.9782
Shadow Ylength
7.157587.17751
Shadow Zlength
3.400113.40059
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
Molecular Savol
410.448
Molecule Weight
284.28286.3
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.09312
Admet Solubility
-3.179
Canonical Smiles
COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
Herb Alias Names
Calycosin20575-57-93'-hydroxyformononetin7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one3',7-dihydroxy-4'-methoxyisoflavone7,3'-dihydroxy-4'-methoxyisoflavone7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-oneUNII-09N3E8P7TACHEBI:17793HSDB 8109
Minimized Energy
-1.57-1.58
Molecular Volume
207.85208.54
Molecular Weight
284.26 g/mol284.263
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
Link Ingredient Id
1316.0
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
-2.905
Admet Ext Hepatotoxic
0.436963
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
75.9875.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.275
Admet Ext Ppb Applicability#Md
9.707269.70743
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4965
Admet Ext Ppb Applicability#Mdpvalue
0.9567180.956741
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