Relationship Network
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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40527
- Core Entity Id
- 83538
- Source Entity Count
- 1
- Preferred Name
- naringenin-7-O-glucoside
- Name En
- Pubchem Id
- 92794
- Smiles Canonical
- O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
- Molecular Formula
- C21H22O10
- Molecular Weight
- 434.3930
- Inchikey
- DLIKSSGEMUFQOK-SFTVRKLSSA-N
- Inchi
- InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.4440
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 323.1000
- Alogp
- 0.4440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
naringenin-7-O-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
naringenin-7-o-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
薄荷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Mentha haplocalyx Briq
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
naringenin-7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
薄荷Mentha haplocalyx Briq1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersingnaringenin-7-glucoside香橼Citrus wilsonii TanakaXIANG YUAN5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN001355TCMBANKIN049970
Etcm Ingredient
naringenin-7-o-glucosidenaringenin-7-glucoside
Itcmdb Generated
ITX-INGREDIENT-14BFAAAAA3E4ITX-INGREDIENT-93CF41F2C553ITX-INGREDIENT-307D9B9113F6ITX-INGREDIENT-DD375BCC1AA4
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.04243
Jx
1.51852
Jy
1.61521
Bic
0.75452
Cic
0.91176
Phi
6.1699
Sic
0.81596
Log D
0.432
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.444
Chi 0
22.2837
Chi 1
14.7781
Chi 2
13.858
Pmi X
214.88
Energy
51.23
Sc 3 C
13
Sc 3 P
68
Smiles
c1([H])c([C@]2([H])C([H])([H])C(=O)c(c(O[H])c([H])c(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)c4[H])c4O2)c([H])c([H])c(O[H])c1[H]
Zagreb
168
37 Flag
37
Chi 3 C
2.48599
Chi 3 P
12.1187
Chi V 0
16.1587
Chi V 1
9.61134
Chi V 2
7.45598
C Count
21
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
5.0865
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
102.86
Chi 3 Ch
0
Dipole X
0.92605
Dipole Y
0.97719
Dipole Z
-0.32013
Iac Mean
1.5097
Is Chiral
0
Tcm Name
薄荷
Chi V 3 C
0.99025
Chi V 3 P
5.33928
Es Sum D O
12.587
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
80.0143
Jurs Rasa
0.49047
Jurs Rncg
0.10497
Jurs Rncs
5.37623
Jurs Rpcg
0.1319
Jurs Rpcs
1.36993
Jurs Rpsa
0.50952
Jurs Sasa
608.152
Jurs Tasa
298.285
Jurs Tpsa
309.867
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
115.011
Shadow Xz
64.756
Shadow Yz
32.4561
Shadow Nu
4.60987
Tcm Name2
Citrus wilsonii Tanaka
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/薄荷/Structure/naringenin-7-O-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
1.38382
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
58.977
Es Sum Ss O
16.685
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.9622
Kappa 2 Am
8.7089
Kappa 3 Am
4.25623
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.644
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.326
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.351
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-314.456
Jurs Dpsa 3
131.331
Jurs Fnsa 1
0.75853
Jurs Fnsa 2
-2.8438
Jurs Fnsa 3
-0.19254
Jurs Fpsa 1
0.24146
Jurs Fpsa 2
0.35161
Jurs Fpsa 3
0.02342
Jurs Pnsa 1
461.304
Jurs Pnsa 2
-1729.46
Jurs Pnsa 3
-117.088
Jurs Ppsa 1
146.848
Jurs Ppsa 3
14.2435
Jurs Wnsa 1
280.542
Jurs Wnsa 2
-1051.77
Jurs Wnsa 3
-71.2072
Jurs Wpsa 1
89.3058
Jurs Wpsa 3
8.66221
Num Pi Bonds
0
Tcm Name En
Mentha haplocalyx Briq
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.635
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.07
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.444
Admet Ext Ppb
-20.0058
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
0
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
22
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
4.19781
Shadow Xyfrac
0.57549
Shadow Xzfrac
0.7609
Shadow Yzfrac
0.74866
Strain Energy
42.75
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.121
Molecular Sasa
601.964
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.807
Shadow Ylength
10.0898
Shadow Zlength
4.29664
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Molecular Savol
531.071
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52415
Admet Solubility
-2.813
Minimized Energy
8.48
Molecular Weight
434.120
Molecular Volume
323.1
Molecular Weight
434.393
Num Macro Chains
0
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.048
Admet Ext Hepatotoxic
-6.16342
Admet Unknown Alog P98
0
Molecular Surface Area
394.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.456
Admet Ext Ppb Applicability#Md
12.8797
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.9897
Admet Ext Ppb Applicability#Mdpvalue
0.008392
Molecular Fractional Polar Surface Area
0.42
Admet Ext Hepatotoxic Applicability#Md
12.277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.385