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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4618
- Core Entity Id
- 8323
- Source Entity Count
- 1
- Preferred Name
- 3'-methoxydaidzein
- Name En
- Pubchem Id
- 5319422
- Smiles Canonical
- COc1cc([C@H]2COc3cc(O)ccc3C2=O)ccc1O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- MUYAUELJBWQNDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
- Cas Id
- 21913-98-4
- Ob Score
- 48.5690
- Mol Logp
- 2.8798
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7560
- Polar Surface Area
- 75.9900
- Molecular Volume
- 219.8600
- Alogp
- 2.4810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Methoxydaidzein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-Methoxydaidzein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Methoxydaidzein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-methoxydaidzein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-methoxydaidzein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
降真香; 降真香(降香); 朝鲜槐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG; CHAO XIAN HUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood ; Amur Maackia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
21913-98-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
21913-98-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3''-METHOXYDAIDZEIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
3''-METHOXYDAIDZEIN
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-dihydroxy-3'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',7-dihydroxy-3'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-dihydroxy-3'-methoxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-dihydroxy-3'-methoxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65780
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65780
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30176328
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30176328
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoflavone, 4',7-dihydroxy-3'-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoflavone, 4',7-dihydroxy-3'-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
3/'-Methoxydaidzein
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY21
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025288163
Role
alias
Source
TCMBank
Preferred
No
Name
BG01576586
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL450602
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050057
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-063-534
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2069826
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5999157
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
降真香; 降真香(降香); 朝鲜槐JIANG ZHEN XIANG; CHAO XIAN HUAIOdorate Rosewood ; Amur Maackia21913-98-43''-METHOXYDAIDZEIN4',7-dihydroxy-3'-methoxyisoflavone7,4'-dihydroxy-3'-methoxyisoflavone7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-oneCHEBI:65780DTXSID30176328Isoflavone, 4',7-dihydroxy-3'-methoxy-3/'-Methoxydaidzein4H-1-Benzopyran-4-one,7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-7-hydroxy-3-(4-hydroxy-3-methoxy-phenyl)chromone7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4-chromenoneAC1NSY21AKOS025288163BG01576586CHEMBL450602LMPK12050057MolPort-039-063-534SCHEMBL2069826ZINC5999157
Cross References
Trusted external identifiers retained for this final record.
Cas
21913-98-4
Herb
HBIN008824HBIN008825
Npass
NPC139364
Tcmid
138943675941999
Tcmsp
MOL002959
Sym Map
SMIT05106SMIT16493
Pub Chem
5319422
Tcmbank
TCMBANKIN056516TCMBANKIN061599
Etcm Ingredient
3'-Methoxydaidzein
Itcmdb Generated
ITX-INGREDIENT-2009851EEBB7ITX-INGREDIENT-589FD51791AC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
1.91496
Jy
2.00291
Bic
0.75926
Cic
0.66666
Phi
3.56642
Sic
0.84821
Log D
2.444
Sc 0
21
Sc 1
23
Sc 2
33
Alog P
2.481
Chi 0
14.9828
Chi 1
10.0966
Chi 2
9.16122
In Ch I
InChI=1S/C16H12O5/c1-20-15-6-9(2-5-13(15)18)12-8-21-14-7-10(17)3-4-11(14)16(12)19/h2-8,17-18H,1H3
Mol Wt
284.2669999999999
Pmi X
83.1741
Cas Id
21913-98-4
Energy
37.84
Sc 3 C
8
Sc 3 P
45
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
112
Chi 3 C
1.48899
Chi 3 P
8.0578
Chi V 0
11.3677
Chi V 1
6.46817
Chi V 2
4.83958
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.2
Mol Log P
2.879800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.585
Chi 3 Ch
0
Dipole X
1.01034
Dipole Y
-0.56412
Dipole Z
0.46746
Iac Mean
1.44606
In Ch Ikey
MUYAUELJBWQNDH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.56948.56909374
Suppress
1
Tcm Name
降真香; 降真香(降香); 朝鲜槐
Admet Bbb
-0.602
Chi V 3 C
0.58631
Chi V 3 P
3.55879
Es Sum D O
12.548
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.63644
Jurs Rncg
0.18765
Jurs Rncs
9.8925
Jurs Rpcg
0.22599
Jurs Rpcs
1.36458
Jurs Rpsa
0.36355
Jurs Sasa
448.56
Jurs Tasa
285.484
Jurs Tpsa
163.076
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.9674
Shadow Xz
45.2892
Shadow Yz
24.7947
Shadow Nu
3.75093
Tcm Name2
JIANG ZHEN XIANG; CHAO XIAN HUAI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/5378.mol2
Reference
1289
Chi V 3 Ch
0
Dipole Mag
1.24801
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
19.039
Es Sum Ss O
10.623
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.47548
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
9.243
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.949
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.08
Es Sum S Ch3
1.454
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.882
Jurs Dpsa 3
69.9562
Jurs Fnsa 1
0.70385
Jurs Fnsa 2
-1.35337
Jurs Fnsa 3
-0.1364
Jurs Fpsa 1
0.29614
Jurs Fpsa 2
0.22904
Jurs Fpsa 3
0.01956
Jurs Pnsa 1
315.721
Jurs Pnsa 2
-607.067
Jurs Pnsa 3
-61.1808
Jurs Ppsa 1
132.839
Jurs Ppsa 3
8.77541
Jurs Wnsa 1
141.62
Jurs Wnsa 2
-272.306
Jurs Wnsa 3
-27.4433
Jurs Wpsa 1
59.5865
Jurs Wpsa 3
3.9363
Num Pi Bonds
0
Tcm Name En
Odorate Rosewood ; Amur Maackia
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
0.183
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.462
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
2.482
Admet Ext Ppb
-2.28377
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
0
Es Count Dss C
1
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
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.40601
Shadow Xyfrac
0.64536
Shadow Xzfrac
0.74436
Shadow Yzfrac
0.75056
Strain Energy
33.43
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084
Molecular Sasa
464.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1069
Shadow Ylength
8.20225
Shadow Zlength
4.02749
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
Molecular Savol
411.75
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.03027
Admet Solubility
-3.293
Canonical Smiles
COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
Herb Alias Names
21913-98-43''-METHOXYDAIDZEIN7,4'-dihydroxy-3'-methoxyisoflavone7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-oneCHEBI:657804',7-dihydroxy-3'-methoxyisoflavone7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-oneDTXSID30176328Isoflavone, 4',7-dihydroxy-3'-methoxy-
Minimized Energy
4.41
Molecular Weight
286.080
Molecular Volume
219.86
Molecular Weight
286.279
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H14O5
Molecular Formula
C16H14O5
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
5106.0
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
-2.741
Admet Ext Hepatotoxic
-2.99666
Admet Unknown Alog P98
0
Molecular Surface Area
275.45
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
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
11.6628
Fda Maximum Daily Dose (Fdamdd)
0.107
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7822
Admet Ext Ppb Applicability#Mdpvalue
0.187377
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
9.73058
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.154825
Quantitative Estimate Of Drug Likeness（Qed）
0.887