ITCMDBv1
IngredientID 6542

5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone

C17H14O8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6542
Core Entity Id
10450
Source Entity Count
1
Preferred Name
5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone
Name En
Pubchem Id
148856
Smiles Canonical
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
Molecular Formula
C17H14O8
Molecular Weight
346.2910
Inchikey
WGWGXVOAFMLMJZ-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)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
249.0100
Alogp
1.8390

Names

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

Name
5,6,3',4'-Tetrahydroxy-3,7-dimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,6,3',4'-tetrahydroxy-3,7-dimethoxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylquercetagetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylquercetagetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,3',4'-tetrahydroxy-3,7-dimethoxy-flavone
Role
alias
Source
TCMBank
Preferred
No
Name
59171-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
59171-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27767
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27767
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL485677
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485677
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20207897
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20207897
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-one3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone3,7-Dimethylquercetagetin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-5,6,3',4'-tetrahydroxy-3,7-dimethoxy-flavone59171-23-2CHEBI:27767CHEMBL485677DTXSID20207897黄花蒿HUANG HUA HAOSweet Wormwood

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011082
Npass
NPC305663
Tcmid
2108142431
Pub Chem
148856
Tcmbank
TCMBANKIN012142TCMBANKIN057382
Etcm Ingredient
5,6,3',4'-Tetrahydroxy-3,7-dimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-F906689739A6ITX-INGREDIENT-2C6D9160A525

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.68385
Jx
2.11014
Jy
2.24623
Bic
0.7182
Cic
0.95999
Phi
4.49901
Sic
0.79327
Log D
1.835
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
1.839
Chi 0
18.3006
Chi 1
11.8834
Chi 2
10.8182
In Ch I
InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
Mol Wt
346.2909999999999
Pmi X
181.641
Energy
38.31
Sc 3 C
11
Sc 3 P
57
Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
Zagreb
134
Chi 3 C
1.93203
Chi 3 P
9.97721
Chi V 0
13.2312
Chi V 1
7.04692
Chi V 2
5.14622
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.57525
Mol Log P
2.299600000000002
Sc 3 Ch
0
Alog P Mr
86.66
Chi 3 Ch
0
Dipole X
3.42686
Dipole Y
3.03051
Dipole Z
-0.00123
Iac Mean
1.52156
In Ch Ikey
WGWGXVOAFMLMJZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黄花蒿
Chi V 3 C
0.65768
Chi V 3 P
3.71626
Es Sum D O
12.669
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
0.54654
Jurs Rncg
0.12752
Jurs Rncs
6.01207
Jurs Rpcg
0.16534
Jurs Rpcs
1.15811
Jurs Rpsa
0.45345
Jurs Sasa
513.066
Jurs Tasa
280.412
Jurs Tpsa
232.654
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
94.6608
Shadow Xz
41.8369
Shadow Yz
30.6274
Shadow Nu
4.37305
Tcm Name2
HUANG HUA HAO
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/8307.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
4.57464
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
39.068
Es Sum Ss O
15.675
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
5.08
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.192
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.985
Es Sum S Ch3
2.516
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-79.2849
Jurs Dpsa 3
94.9824
Jurs Fnsa 1
0.57726
Jurs Fnsa 2
-1.62146
Jurs Fnsa 3
-0.15748
Jurs Fpsa 1
0.42273
Jurs Fpsa 2
0.57155
Jurs Fpsa 3
0.02764
Jurs Pnsa 1
296.175
Jurs Pnsa 2
-831.915
Jurs Pnsa 3
-80.7971
Jurs Ppsa 1
216.891
Jurs Ppsa 3
14.1853
Jurs Wnsa 1
151.958
Jurs Wnsa 2
-426.827
Jurs Wnsa 3
-41.4543
Jurs Wpsa 1
111.279
Jurs Wpsa 3
7.27797
Num Pi Bonds
0
Tcm Name En
Sweet 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
1.839
Admet Ext Ppb
-3.74039
Drug Likeness
0.532
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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
3.46502
Shadow Xyfrac
0.58254
Shadow Xzfrac
0.82666
Shadow Yzfrac
0.82424
Strain Energy
34.81
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
513.166
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8767
Shadow Ylength
10.9228
Shadow Zlength
3.4019
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
Molecular Savol
456.652
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7046
Admet Solubility
-3.213
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O)O
Herb Alias Names
3,7-Dimethylquercetagetin3',4',5,6-Tetrahydroxy-3,7-dimethoxyflavone59171-23-2CHEBI:277672-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxychromen-4-oneCHEMBL485677DTXSID202078974H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-3,7-dimethoxy-4H-chromen-4-one
Minimized Energy
3.5
Molecular Weight
346.070
Molecular Volume
249.01
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
-1.853
Admet Ext Hepatotoxic
0.663704
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
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.396
Admet Ext Ppb Applicability#Md
11.4277
Fda Maximum Daily Dose (Fdamdd)
0.289
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7259
Admet Ext Ppb Applicability#Mdpvalue
0.278402
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
9.46323
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005274
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.245567
Quantitative Estimate Of Drug Likeness（Qed）
0.532