ITCMDBv1
IngredientID 6742

5,8-dihydroxy-6,7-dimethoxyflavone

C17H14O6

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: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6742
Core Entity Id
10673
Source Entity Count
1
Preferred Name
5,8-dihydroxy-6,7-dimethoxyflavone
Name En
Pubchem Id
153441
Smiles Canonical
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
Molecular Formula
C17H14O6
Molecular Weight
314.2930
Inchikey
RXSYNUMMIWXLLC-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
Cas Id
73202-52-5
Ob Score
5.7387
Mol Logp
2.8884
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.7230
Polar Surface Area
85.2200
Molecular Volume
246.2700
Alogp
2.6190

Names

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

Name
5,8-Dihydroxy-6,7-Dimethoxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,8-Dihydroxy-6,7-dimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,8-Dihydroxy-6,7-dimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,8-dihydroxy-6,7-dimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,8-dihydroxy-6,7-dimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxy-2-phenyl-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxy-2-phenyl-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxy-2-phenyl-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-5,8-dihydroxy flavone
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-5,8-dihydroxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-5,8-dihydroxy flavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
73202-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
73202-52-5
Role
alias
Source
TCMBank
Preferred
No
Name
73202-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4ADP
Role
alias
Source
TCMBank
Preferred
No
Name
AK588642
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030557619
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030557619
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030557619
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5D7548
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20223451
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20223451
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20223451
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12371
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12371
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12111431
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111431
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111431
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8160531
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8160531
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8160531
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-one5,8-dihydroxy-6,7-dimethoxy-2-phenyl-4-chromenone5,8-dihydroxy-6,7-dimethoxy-2-phenyl-chromen-4-one5,8-dihydroxy-6,7-dimethoxy-2-phenyl-chromone5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one6,7-Dimethoxy-5,8-dihydroxy flavone73202-52-5AC1L4ADPAK588642AKOS030557619CTK5D7548DTXSID20223451HY-N12371LMPK12111431SCHEMBL8160531黄芩HUANG QINBaikal Skullcap

Cross References

Trusted external identifiers retained for this final record.

Cas
73202-52-5
Herb
HBIN011342
Npass
NPC127661
Tcmid
5829
Tcmsp
MOL002936
Sym Map
SMIT00987
Pub Chem
153441
Tcmbank
TCMBANKIN005088TCMBANKIN054417
Etcm Ingredient
5,8-Dihydroxy-6,7-dimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-9F3658BAFC9AITX-INGREDIENT-5FEEF6EA61CB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67531
Jx
2.10092
Jy
2.22629
Bic
0.72859
Cic
0.84825
Phi
4.07878
Sic
0.81248
Log D
2.619
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.619
Chi 0
16.5601
Chi 1
11.0789
Chi 2
9.7105
In Ch I
InChI=1S/C17H14O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-8,19-20H,1-2H3
Mol Wt
314.293
Pmi X
138.826
Cas Id
73202-52-5
Energy
76.84
Sc 3 C
9
Sc 3 P
52
Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
Zagreb
122
Chi 3 C
1.47329
Chi 3 P
8.84331
Chi V 0
12.4915
Chi V 1
6.77236
Chi V 2
4.80876
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.25443
Mol Log P
2.888400000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.36
Chi 3 Ch
0
Dipole X
-2.05141
Dipole Y
-2.33662
Dipole Z
0.01426
Iac Mean
1.47162
In Ch Ikey
RXSYNUMMIWXLLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
5.7386535.7386534635.739
Suppress
0
Tcm Name
黄芩
Admet Bbb
-0.701
Chi V 3 C
0.52858
Chi V 3 P
3.50248
Es Sum D O
12.386
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
0.72063
Jurs Rncg
0.15633
Jurs Rncs
4.9583
Jurs Rpcg
0.16881
Jurs Rpcs
1.26394
Jurs Rpsa
0.27936
Jurs Sasa
480.951
Jurs Tasa
346.59
Jurs Tpsa
134.361
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.9654
Shadow Xz
44.7305
Shadow Yz
25.1192
Shadow Nu
4.23817
Tcm Name2
HUANG QIN
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/2394.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.10937
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
20.584
Es Sum Ss O
15.691
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5421
Kappa 2 Am
6.03601
Kappa 3 Am
2.4832
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
8.958
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.743
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.252
Es Sum Dss C
-0.233
Es Sum S Ch3
2.601
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-95.9586
Jurs Dpsa 3
66.5208
Jurs Fnsa 1
0.59975
Jurs Fnsa 2
-1.37124
Jurs Fnsa 3
-0.11217
Jurs Fpsa 1
0.40024
Jurs Fpsa 2
0.45875
Jurs Fpsa 3
0.02614
Jurs Pnsa 1
288.455
Jurs Pnsa 2
-659.498
Jurs Pnsa 3
-53.945
Jurs Ppsa 1
192.496
Jurs Ppsa 3
12.5758
Jurs Wnsa 1
138.733
Jurs Wnsa 2
-317.187
Jurs Wnsa 3
-25.9449
Jurs Wpsa 1
92.5814
Jurs Wpsa 3
6.04833
Num Pi Bonds
0
Tcm Name En
Baikal Skullcap
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
2.619
Admet Ext Ppb
3.62763
Drug Likeness
0.723
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
2.98692
Shadow Xyfrac
0.65409
Shadow Xzfrac
0.82821
Shadow Yzfrac
0.78271
Strain Energy
48.51
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
15.1293
Shadow Ylength
8.99004
Shadow Zlength
3.56977
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
Molecular Savol
441.266
Molecule Weight
314.31
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.9292
Admet Solubility
-3.55
Canonical Smiles
COC1=C(C(=C2C(=C1O)C(=O)C=C(O2)C3=CC=CC=C3)O)OC
Herb Alias Names
73202-52-56,7-Dimethoxy-5,8-dihydroxy flavone5,8-dihydroxy-6,7-dimethoxy-2-phenylchromen-4-one5,8-Dihydroxy-6,7-dimethoxy-2-phenyl-4H-chromen-4-oneSCHEMBL8160531DTXSID20223451HY-N12371LMPK12111431AKOS030557619
Minimized Energy
28.33
Molecular Weight
314.080
Molecular Volume
246.27
Molecular Weight
314.29
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
-2.711
Admet Ext Hepatotoxic
-0.449196
Admet Unknown Alog P98
0
Molecular Surface Area
305.86
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
11.492
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8575
Admet Ext Ppb Applicability#Mdpvalue
0.251456
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
11.5793
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000426
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000837
Quantitative Estimate Of Drug Likeness（Qed）
0.723