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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4518
- Core Entity Id
- 8211
- Source Entity Count
- 1
- Preferred Name
- 3'-hydroxydaidzein
- Name En
- Pubchem Id
- 5284648
- Smiles Canonical
- C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- DDKGKOOLFLYZDL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5768
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5910
- Polar Surface Area
- 86.9900
- Molecular Volume
- 191.3900
- Alogp
- 2.1400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Hydroxydaidzein
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3'-Hydroxydaidzein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-hydroxydaidzein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-hydroxydaidzein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-hydroxydaidzein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3',4',7-Trihydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',7-Trihydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
485-63-2
Role
alias
Source
HERB_v2
Preferred
No
Name
485-63-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,3',4'-Trihydroxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3',4'-Trihydroxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL13486
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL13486
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00143002
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00143002
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orita-13
Role
alias
Source
HERB_v2
Preferred
No
Name
Orita-13
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3',4',7-Trihydroxyisoflavone3-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one485-63-27,3',4'-TrihydroxyisoflavoneCHEMBL13486MFCD00143002Orita-13
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008709
Npass
NPC242893
Tcmid
36761
Sym Map
SMIT20898
Pub Chem
5284648
Tcmbank
TCMBANKIN049903
Itcmdb Generated
ITX-INGREDIENT-4BF93ADBC0AC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.48418
Jx
1.98642
Jy
2.07055
Bic
0.71005
Cic
0.83774
Phi
2.9621
Sic
0.80616
Log D
1.77
Sc 0
20
Sc 1
22
Sc 2
32
Type
Other ingredients
Alog P
2.14
Chi 0
14.2757
Chi 1
9.55855
Chi 2
8.97017
In Ch I
InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
Mol Wt
270.24
Pmi X
63.3294
Energy
31.31
Sc 3 C
8
Sc 3 P
43
Smiles
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Zagreb
108
37 Flag
37
Chi 3 C
1.55802
Chi 3 P
7.76913
Chi V 0
10.1996
Chi V 1
5.82951
Chi V 2
4.36245
C Count
15
Kappa 1
14.9174
Kappa 2
6.01171
Kappa 3
2.9789
Mol Log P
2.576800000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
70.822
Chi 3 Ch
0
Dipole X
2.54878
Dipole Y
-1.16165
Dipole Z
0.00032
Iac Mean
1.45914
In Ch Ikey
DDKGKOOLFLYZDL-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.896
Chi V 3 C
0.54126
Chi V 3 P
3.0446
Es Sum D O
12.35
Es Sum T N
0
E Adj Equ
272.747
E Adj Mag
384
Hba Count
2
Hbd Count
3
Iac Total
43.7744
Jurs Rasa
0.53968
Jurs Rncg
0.19291
Jurs Rncs
10.0869
Jurs Rpcg
0.26934
Jurs Rpcs
1.88655
Jurs Rpsa
0.46031
Jurs Sasa
428.289
Jurs Tasa
231.141
Jurs Tpsa
197.149
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.7284
Shadow Xz
42.459
Shadow Yz
18.4964
Shadow Nu
4.45319
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/3'-hydroxydaidzein.mol2
Chi V 3 Ch
0
Dipole Mag
2.80102
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
28.12
Es Sum Ss O
5.324
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7101
Kappa 2 Am
4.66102
Kappa 3 Am
2.18419
Num Hdonors
3
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
8.318
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.478
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.259
Es Sum Dss C
-0.019
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
-281.925
Jurs Dpsa 3
78.6124
Jurs Fnsa 1
0.82912
Jurs Fnsa 2
-1.55081
Jurs Fnsa 3
-0.16915
Jurs Fpsa 1
0.17087
Jurs Fpsa 2
0.12549
Jurs Fpsa 3
0.0144
Jurs Pnsa 1
355.107
Jurs Pnsa 2
-664.195
Jurs Pnsa 3
-72.4411
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
6.17128
Jurs Wnsa 1
152.089
Jurs Wnsa 2
-284.468
Jurs Wnsa 3
-31.0258
Jurs Wpsa 1
31.3433
Jurs Wpsa 3
2.64309
Num Pi Bonds
0
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
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
3
Admet Alog P98
2.14
Admet Ext Ppb
-5.63973
Drug Likeness
0.591
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
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
5
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
20
Rad Of Gyration
3.42252
Shadow Xyfrac
0.70563
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.77777
Strain Energy
32.54
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
270.053
Molecular Sasa
433.411
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1429
Shadow Ylength
6.99348
Shadow Zlength
3.40045
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Molecular Savol
388.762
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.49677
Admet Solubility
-2.75
Canonical Smiles
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O
Herb Alias Names
3',4',7-Trihydroxyisoflavone485-63-23-(3,4-Dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one7,3',4'-Trihydroxyisoflavone3-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-oneOrita-13MFCD00143002CHEMBL134863-(3,4-dihydroxyphenyl)-7-hydroxy-4H-1-benzopyran-4-one
Minimized Energy
-1.23
Molecular Volume
191.39
Molecular Weight
270.24 g/mol
Num Macro Chains
0
Molecular Formula
C15H10O5
Molecular Formula
C15H10O5
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.372
Admet Ext Hepatotoxic
0.975982
Admet Unknown Alog P98
0
Molecular Surface Area
247.13
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
10.3302
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.29851
Admet Ext Ppb Applicability#Mdpvalue
0.804568
Molecular Fractional Polar Surface Area
0.352
Admet Ext Hepatotoxic Applicability#Md
7.2282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.66575
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988861