ITCMDBv1
IngredientID 6598

5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone

C17H14O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 7Ingredient: 1Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6598
Core Entity Id
10511
Source Entity Count
1
Preferred Name
5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone
Name En
Pubchem Id
5321859
Smiles Canonical
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O
Molecular Formula
C17H14O8
Molecular Weight
346.2910
Inchikey
GLMWHQIFJIURES-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O
Cas Id
Ob Score
Mol Logp
2.2996
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.5320
Polar Surface Area
125.6800
Molecular Volume
248.6700
Alogp
2.1350

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5,7,3',4'-Tetrahydroxy-6,8-Dimethoxy Flavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,3',4'-Tetrahydroxy-6,8-dimethoxy flavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,3',4'-tetrahydroxy-6,8-dimethoxy flavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,7-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,7-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
57093-50-2
Role
alias
Source
HERB_v2
Preferred
No
Name
57093-50-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT0WM
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:182556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182556
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701346840
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701346840
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111470
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111470
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111470
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-2890981242
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14437288
Role
alias
Source
TCMBank
Preferred
No
Name
毛莲蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO LIAN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one3',4',5,7-Tetrahydroxy-6,8-dimethoxyflavone5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone57093-50-2AC1NT0WMCHEBI:182556DTXSID701346840LMPK12111470MCULE-2890981242ZINC14437288毛莲蒿MAO LIAN HAOHairy Wormwood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011182
Npass
NPC275124
Tcmid
21079
Sym Map
SMIT17903
Pub Chem
5321859
Tcmbank
TCMBANKIN033385TCMBANKIN052011
Etcm Ingredient
5,7,3',4'-Tetrahydroxy-6,8-dimethoxy flavone
Itcmdb Generated
ITX-INGREDIENT-6908C8777129ITX-INGREDIENT-63D852944945

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.73366
Jx
2.08398
Jy
2.21851
Bic
0.72791
Cic
0.91019
Phi
4.49901
Sic
0.804
Log D
0.947
Sc 0
25
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
2.135
Chi 0
18.3006
Chi 1
11.8834
Chi 2
10.8401
In Ch I
InChI=1S/C17H14O8/c1-23-16-13(21)12-10(20)6-11(7-3-4-8(18)9(19)5-7)25-15(12)17(24-2)14(16)22/h3-6,18-19,21-22H,1-2H3
Mol Wt
346.291
Pmi X
164.64
Energy
40.73
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O
Zagreb
134
Chi 3 C
1.94469
Chi 3 P
9.83222
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.14623
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.57525
Mol Log P
2.299600000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
86.749
Chi 3 Ch
0
Dipole X
-2.42289
Dipole Y
-5.92074
Dipole Z
0.00014
Iac Mean
1.52156
In Ch Ikey
GLMWHQIFJIURES-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
毛莲蒿
Chi V 3 C
0.65768
Chi V 3 P
3.70411
Es Sum D O
12.468
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
4
Hbd Count
4
Iac Total
59.3409
Jurs Rasa
0.56829
Jurs Rncg
0.12745
Jurs Rncs
6.09049
Jurs Rpcg
0.14308
Jurs Rpcs
1.1059
Jurs Rpsa
0.4317
Jurs Sasa
514.254
Jurs Tasa
292.247
Jurs Tpsa
222.007
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.201
Shadow Xz
44.733
Shadow Yz
28.3945
Shadow Nu
4.64557
Tcm Name2
MAO LIAN HAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8305.mol2
Reference
474
Chi V 3 Ch
0
Dipole Mag
6.3973
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
39.352
Es Sum Ss O
15.598
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3949
Kappa 2 Am
6.466
Kappa 3 Am
2.77411
Num Hdonors
4
Num Chains
8
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
3.86
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.443
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.1
Es Sum Dss C
-0.576
Es Sum S Ch3
2.471
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-83.8538
Jurs Dpsa 3
93.1177
Jurs Fnsa 1
0.58152
Jurs Fnsa 2
-1.63432
Jurs Fnsa 3
-0.15316
Jurs Fpsa 1
0.41847
Jurs Fpsa 2
0.56588
Jurs Fpsa 3
0.02791
Jurs Pnsa 1
299.054
Jurs Pnsa 2
-840.451
Jurs Pnsa 3
-78.7598
Jurs Ppsa 1
215.2
Jurs Ppsa 3
14.3579
Jurs Wnsa 1
153.789
Jurs Wnsa 2
-432.205
Jurs Wnsa 3
-40.5025
Jurs Wpsa 1
110.667
Jurs Wpsa 3
7.3836
Num Pi Bonds
0
Tcm Name En
Hairy Wormwood
Admet Psa 2 D
127.353
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
4
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
8
Num H Donors
4
Admet Alog P98
2.135
Admet Ext Ppb
-1.37594
Drug Likeness
0.532
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
8
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.21292
Shadow Xyfrac
0.58446
Shadow Xzfrac
0.83263
Shadow Yzfrac
0.80982
Strain Energy
33.82
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
346.069
Molecular Sasa
515.418
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7982
Shadow Ylength
10.3103
Shadow Zlength
3.4007
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O
Molecular Savol
459.531
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.917223
Admet Solubility
-3.451
Canonical Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC)O
Herb Alias Names
5,7,3',4'-Tetrahydroxy-6,8-dimethoxyflavone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one57093-50-23',4',5,7-Tetrahydroxy-6,8-dimethoxyflavoneCHEBI:182556DTXSID701346840LMPK12111470
Minimized Energy
6.91
Molecular Weight
346.070
Molecular Volume
248.67
Molecular Weight
346.3 g/mol
Num Macro Chains
0
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Molecular Formula
C17H14O8
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.76
Admet Ext Hepatotoxic
0.119298
Admet Unknown Alog P98
0
Molecular Surface Area
328.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.394
Admet Ext Ppb Applicability#Md
11.7912
Fda Maximum Daily Dose (Fdamdd)
0.147
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8059
Admet Ext Ppb Applicability#Mdpvalue
0.146816
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.64472
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00446
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.181045
Quantitative Estimate Of Drug Likeness（Qed）
0.532