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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3596
- Core Entity Id
- 7183
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethylquercetin
- Name En
- Pubchem Id
- 5489501
- Smiles Canonical
- COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(OC)c2c1=O
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2890
- Inchikey
- AOFQCVDYMNHCKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-12-6-9(18)7-13-14(12)15(21)17(23-2)16(24-13)8-3-4-10(19)11(20)5-8/h3-7,18-20H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 25.6990
- Mol Logp
- 2.0810
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 105.4500
- Molecular Volume
- 243.5200
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethylquercetin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dimethylquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-dimethylquercetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethylquercetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethylquercetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dimethylquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-7-Hydroxy-3,5-Dimethoxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1486-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Di-O-methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-O-dimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,3',4'-Trihydroxy-3,5-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
AT4UXB9ZR8
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryatin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal2-(3,4-Dihydroxyphenyl)-7-Hydroxy-3,5-Dimethoxy-Chromone1486-66-42-(3,4-Dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-4-chromenone2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-chromen-4-one2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxychromen-4-one3,5-DIMETHOXY-7,3',4'-TRIHYDROXYFLAVONE3,5-Di-O-methylquercetin3,5-O-dimethylquercetin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-hydroxy-3,5-dimethoxy-7,3',4'-Trihydroxy-3,5-dimethoxyflavoneAT4UXB9ZR8Caryatin
Cross References
Trusted external identifiers retained for this final record.
Cas
1486-66-4
Herb
HBIN007667HBIN003878
Npass
NPC149127
Tcmsp
MOL007293MOL005143
Sym Map
SMIT08759SMIT06944
Pub Chem
5489501
Tcmbank
TCMBANKIN040464TCMBANKIN022298
Etcm Ingredient
3,5-dimethylquercetin
Itcmdb Generated
ITX-INGREDIENT-03E0DE5B12A5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68872
Jx
2.0999
Jy
2.22827
Bic
0.72506
Cic
0.89624
Phi
4.28841
Sic
0.80452
Log D
1.045
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
10.4408
Pmi X
174.865
Energy
38
Sc 3 C
10
Sc 3 P
53
Smiles
C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(OC([H])([H])[H])C(c3c(O1)c([H])c(O[H])c([H])c3OC([H])([H])[H])=O
Zagreb
128
37 Flag
37
Chi 3 C
1.8358
Chi 3 P
9.14624
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.01821
C Count
17
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
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
-6.26204
Dipole Y
3.17561
Dipole Z
0.00022
Iac Mean
1.49947
Is Chiral
0
Ob Score
25.69925.69922325.69922342
Suppress
0
Tcm Name
金荞麦
Admet Bbb
-1.196
Chi V 3 C
0.62041
Chi V 3 P
3.56393
Es Sum D O
12.737
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
0.60097
Jurs Rncg
0.1467
Jurs Rncs
7.70242
Jurs Rpcg
0.19382
Jurs Rpcs
1.45125
Jurs Rpsa
0.39902
Jurs Sasa
501.561
Jurs Tasa
301.425
Jurs Tpsa
200.136
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.6342
Shadow Xz
43.4508
Shadow Yz
29.2418
Shadow Nu
4.51251
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/3,5-dimethylquercetin.mol2
Chi V 3 Ch
0
Dipole Mag
7.02122
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
28.843
Es Sum Ss O
16.001
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 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
6.535
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.113
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.521
Es Sum S Ch3
2.681
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-115.119
Jurs Dpsa 3
81.9094
Jurs Fnsa 1
0.61476
Jurs Fnsa 2
-1.51158
Jurs Fnsa 3
-0.13775
Jurs Fpsa 1
0.38523
Jurs Fpsa 2
0.44413
Jurs Fpsa 3
0.02556
Jurs Pnsa 1
308.34
Jurs Pnsa 2
-758.146
Jurs Pnsa 3
-69.0876
Jurs Ppsa 1
193.221
Jurs Ppsa 3
12.8218
Jurs Wnsa 1
154.651
Jurs Wnsa 2
-380.256
Jurs Wnsa 3
-34.6516
Jurs Wpsa 1
96.9121
Jurs Wpsa 3
6.43092
Num Pi Bonds
0
Tcm Name En
Fagopyrum dibotrys
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
-4.05094
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 Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.41338
Shadow Xyfrac
0.56012
Shadow Xzfrac
0.83261
Shadow Yzfrac
0.80658
Strain Energy
34.39
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
15.3457
Shadow Ylength
10.6607
Shadow Zlength
3.4007
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
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
-0.805133
Admet Solubility
-3.215
Minimized Energy
3.61
Molecular Weight
330.070
Molecular Volume
243.52
Molecular Weight
330.289
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
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
-2.38
Admet Ext Hepatotoxic
0.071555
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
Fda Maximum Daily Dose (Fdamdd)
0.651
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3738
Admet Ext Ppb Applicability#Mdpvalue
0.520923
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
9.29741
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.314668
Quantitative Estimate Of Drug Likeness（Qed）
0.633