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: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3710
- Core Entity Id
- 7311
- Source Entity Count
- 1
- Preferred Name
- 3,7-di-o-methylquercetin
- Name En
- Pubchem Id
- 5280417
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- LUJAXSNNYBCFEE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
- Cas Id
- 61395
- Ob Score
- 12.3460
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6330
- Polar Surface Area
- 105.4500
- Molecular Volume
- 242.1500
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7-Di-O-Methylquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,7-Di-O-methylquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7-di-o-methylquercetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7-di-o-methylquercetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2068-02-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2068-02-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2068-02-2
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5-Trihydroxy-3,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5-Trihydroxy-3,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5-Trihydroxy-3,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethoxy-5,3',4'-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-O-dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-O-dimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3',4'-Trihydroxy-3,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,3',4'-Trihydroxy-3,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin deriv
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-035388
Role
alias
Source
TCMBank
Preferred
No
Name
C01265
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18010
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 218-187-4
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 3,7-di-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,7-di-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3,7-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3,7-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
anticancer flavonoid pmv70p691-87
Role
alias
Source
TCMBank
Preferred
No
Name
豨莶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛梗豨莶 Siegesbeckia glabrescens
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siegesbeckia herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-chromone2068-02-23',4',5-Trihydroxy-3,7-dimethoxyflavone3,7-Dimethoxy-5,3',4'-trihydroxyflavone3,7-Dimethylquercetin3,7-O-dimethylquercetin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-5,3',4'-Trihydroxy-3,7-dimethoxyflavone7-O-(omega-substituted)-alkyl-3-O-methyl-quercetin derivAIDS-035388C01265CHEBI:18010EINECS 218-187-4Flavone, 3',4',5-trihydroxy-3,7-dimethoxy-Quercetin 3,7-di-O-methyl etherQuercetin 3,7-dimethyl etheranticancer flavonoid pmv70p691-87豨莶草毛梗豨莶 Siegesbeckia glabrescensSiegesbeckia herb15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
2068-02-2
Herb
HBIN007811HBIN016341
Npass
NPC188871
Tcmid
1416
Tcmsp
MOL009774
Sym Map
SMIT10858
Pub Chem
5280417
Tcmbank
TCMBANKIN061720TCMBANKIN019954
Itcmdb Generated
ITX-INGREDIENT-004C06E55A64
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65726
Jx
2.08518
Jy
2.2121
Bic
0.71887
Cic
0.92769
Phi
4.28841
Sic
0.79766
Log D
1.594
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
2.081
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.4189
In Ch I
InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3
Mol Wt
330.292
Pmi X
206.15
Cas Id
61395
Energy
38.29
Sc 3 C
10
Sc 3 P
53
Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Zagreb
128
37 Flag
37
Chi 3 C
1.82029
Chi 3 P
9.24291
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.01671
C Count
17
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
2.594000000000003
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.966
Chi 3 Ch
0
Dipole X
-4.30955
Dipole Y
3.39364
Dipole Z
-0.00022
Iac Mean
1.49947
In Ch Ikey
LUJAXSNNYBCFEE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.34612.3463912.34639024
Suppress
0
Tcm Name
豨莶草
Admet Bbb
-1.196
Chi V 3 C
0.61954
Chi V 3 P
3.58383
Es Sum D O
12.628
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.60052
Jurs Rncg
0.14639
Jurs Rncs
5.80387
Jurs Rpcg
0.19385
Jurs Rpcs
1.45142
Jurs Rpsa
0.39947
Jurs Sasa
501.534
Jurs Tasa
301.183
Jurs Tpsa
200.35
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.9316
Shadow Xz
38.9802
Shadow Yz
32.3518
Shadow Nu
4.0848
Tcm Name2
毛梗豨莶 Siegesbeckia glabrescens
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/毛梗豨莶 Siegesbeckia glabrescens/structure/3D/3,7-O-dimethylquercetin.mol2
Chi V 3 Ch
0
Dipole Mag
5.48534
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
29.145
Es Sum Ss O
15.892
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4672
Kappa 2 Am
6.25013
Kappa 3 Am
2.79401
Num Hdonors
3
Num Chains
7
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
6.713
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.279
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.646
Es Sum S Ch3
2.711
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.9305
Jurs Dpsa 3
81.8242
Jurs Fnsa 1
0.57669
Jurs Fnsa 2
-1.4179
Jurs Fnsa 3
-0.1375
Jurs Fpsa 1
0.4233
Jurs Fpsa 2
0.48793
Jurs Fpsa 3
0.02565
Jurs Pnsa 1
289.232
Jurs Pnsa 2
-711.121
Jurs Pnsa 3
-68.9583
Jurs Ppsa 1
212.302
Jurs Ppsa 3
12.8659
Jurs Wnsa 1
145.06
Jurs Wnsa 2
-356.651
Jurs Wnsa 3
-34.5849
Jurs Wpsa 1
106.476
Jurs Wpsa 3
6.45268
Num Pi Bonds
0
Tcm Name En
Siegesbeckia herb
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
106.537
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
3
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
7
Num H Donors
3
Admet Alog P98
2.082
Admet Ext Ppb
-2.32186
Drug Likeness
0.633
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
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.40392
Shadow Xyfrac
0.57438
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.82567
Strain Energy
34.55
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
330.074
Molecular Sasa
503.531
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8892
Shadow Ylength
11.5236
Shadow Zlength
3.4002
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Molecular Savol
447.52
Molecule Weight
330.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.65741
Admet Solubility
-3.196
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
2068-02-2Quercetin 3,7-dimethyl ether3,7-Dimethylquercetin2-(3,4-Dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-4-benzopyrone3,7-O-dimethylquercetin3',4',5-Trihydroxy-3,7-dimethoxyflavone5,3',4'-Trihydroxy-3,7-dimethoxyflavoneQuercetin 3,7-di-O-methyl ether4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-dimethoxy-
Minimized Energy
3.74
Molecular Volume
242.15
Molecular Weight
330.29 g/mol
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.395
Admet Ext Hepatotoxic
1.31613
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.333
Admet Ext Ppb Applicability#Md
10.9347
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0638
Admet Ext Ppb Applicability#Mdpvalue
0.520923
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
10.1192
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106489
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.069104