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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1351
- Core Entity Id
- 4695
- Source Entity Count
- 1
- Preferred Name
- 2',7-dihydroxy-4',5'-dimethoxyisoflavone
- Name En
- Pubchem Id
- 5316763
- Smiles Canonical
- COc1cc(O)c(-c2coc3cc(O)ccc3c2=O)cc1OC
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- UYOJEKMKWXYOEQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3
- Isomeric Smiles
- COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8884
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7720
- Polar Surface Area
- 85.2200
- Molecular Volume
- 230.1500
- Alogp
- 2.3490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',7'-dihydroxy-4',5'-dimethoxyisoflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',7-Dihydroxy-4',5'-Dimethoxyisoflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',7-dihydroxy-4',5'-dimethoxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',7-dihydroxy-4',5'-dimethoxyisoflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',7-dihydroxy-4',5'-dimethoxyisoflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dalbergia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2',7-Dihydroxy-4',5'-dimethoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
21533-90-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21533-90-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUMN
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:175022
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175022
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL430186
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL430186
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL430186
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501341587
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501341587
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17938790
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17938790
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17938790
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
降真香;广布丁公藤;降香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG;GUANG BU DING GONG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood;Expanse Erycibe*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',7'-dihydroxy-4',5'-dimethoxyisoflavone降香Dalbergia21533-90-47-Hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-one7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-oneAC1NSUMNCHEBI:175022CHEMBL430186DTXSID501341587SCHEMBL179387907.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal降真香;广布丁公藤;降香JIANG ZHEN XIANG;GUANG BU DING GONG TENGOdorate Rosewood;Expanse Erycibe*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005011
Npass
NPC156953
Tcmid
5833
Sym Map
SMIT15105
Pub Chem
5316763
Tcmbank
TCMBANKIN046606TCMBANKIN050794
Etcm Ingredient
2',7'-dihydroxy-4',5'-dimethoxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-7221C1206C45ITX-INGREDIENT-D40416B5B934
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
2.00122
Jy
2.11112
Bic
0.72859
Cic
0.84825
Phi
4.07878
Sic
0.81248
Log D
1.99
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.349
Chi 0
16.5601
Chi 1
11.0452
Chi 2
9.89167
In Ch I
InChI=1S/C17H14O6/c1-21-15-6-11(13(19)7-16(15)22-2)12-8-23-14-5-9(18)3-4-10(14)17(12)20/h3-8,18-19H,1-2H3
Mol Wt
314.293
Pmi X
108.418
Energy
35.62
Sc 3 C
9
Sc 3 P
50
Smiles
c1(O[H])c([H])c(OC([H])=C(c2c(O[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])C3=O)c3c([H])c1[H]
Zagreb
122
37 Flag
37
Chi 3 C
1.62507
Chi 3 P
8.77061
Chi V 0
12.4915
Chi V 1
6.74731
Chi V 2
4.8833
C Count
17
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.51999
Mol Log P
2.888400000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.054
Chi 3 Ch
0
Dipole X
-1.07563
Dipole Y
-0.88973
Dipole Z
0
Iac Mean
1.47162
In Ch Ikey
UYOJEKMKWXYOEQ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
降香
Admet Bbb
-0.784
Chi V 3 C
0.58339
Chi V 3 P
3.55023
Es Sum D O
12.621
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
54.4502
Jurs Rasa
0.66514
Jurs Rncg
0.17063
Jurs Rncs
8.84891
Jurs Rpcg
0.21144
Jurs Rpcs
1.48102
Jurs Rpsa
0.33485
Jurs Sasa
479.32
Jurs Tasa
318.815
Jurs Tpsa
160.505
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
87.4699
Shadow Xz
44.8168
Shadow Yz
24.4209
Shadow Nu
4.64469
Tcm Name2
JIANG ZHEN XIANG;GUANG BU DING GONG TENG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/降香/3D/2',7-dihydroxy-4',5'-dimethoxyisoflavone.mol2
Reference
716, 4095
Chi V 3 Ch
0
Dipole Mag
1.39591
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
19.625
Es Sum Ss O
15.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5421
Kappa 2 Am
6.03601
Kappa 3 Am
2.69603
Num Hdonors
2
Num Chains
6
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
7.102
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.435
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.241
Es Sum Dss C
-0.144
Es Sum S Ch3
2.914
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-28.1486
Jurs Dpsa 3
69.2648
Jurs Fnsa 1
0.52936
Jurs Fnsa 2
-1.1194
Jurs Fnsa 3
-0.11934
Jurs Fpsa 1
0.47063
Jurs Fpsa 2
0.44051
Jurs Fpsa 3
0.02517
Jurs Pnsa 1
253.734
Jurs Pnsa 2
-536.547
Jurs Pnsa 3
-57.1988
Jurs Ppsa 1
225.585
Jurs Ppsa 3
12.0659
Jurs Wnsa 1
121.62
Jurs Wnsa 2
-257.178
Jurs Wnsa 3
-27.4165
Jurs Wpsa 1
108.128
Jurs Wpsa 3
5.78343
Num Pi Bonds
0
Tcm Name En
Dalbergia
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Admet Psa 2 D
85.722
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
3
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
6
Num H Donors
2
Admet Alog P98
2.349
Admet Ext Ppb
-0.680587
Drug Likeness
0.772
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
2
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.6842
Shadow Xyfrac
0.61282
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.79468
Strain Energy
33.24
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
314.079
Molecular Sasa
496.147
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7982
Shadow Ylength
9.03476
Shadow Zlength
3.40133
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC
Molecular Savol
441.266
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.528836
Admet Solubility
-3.332
Canonical Smiles
COC1=C(C=C(C(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC
Herb Alias Names
21533-90-47-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)chromen-4-one7-hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-chromen-4-oneCHEMBL430186SCHEMBL17938790CHEBI:175022DTXSID5013415877-Hydroxy-3-(2-hydroxy-4,5-dimethoxyphenyl)-4H-1-benzopyran-4-one
Minimized Energy
2.38
Molecular Weight
314.080
Molecular Volume
230.15
Molecular Weight
314.289
Molecule Formula
C17H14O6
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.927
Admet Ext Hepatotoxic
1.66545
Admet Unknown Alog P98
0
Molecular Surface Area
306.56
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
9.81895
Fda Maximum Daily Dose (Fdamdd)
0.656
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2651
Admet Ext Ppb Applicability#Mdpvalue
0.940448
Molecular Fractional Polar Surface Area
0.277
Admet Ext Hepatotoxic Applicability#Md
8.43895
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013364
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.731955
Quantitative Estimate Of Drug Likeness（Qed）
0.772