Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55234
- Core Entity Id
- 98245
- Source Entity Count
- 1
- Preferred Name
- (2S)-narigenin-7-O-beta-D-glucoside
- Name En
- Pubchem Id
- 5280704
- Smiles Canonical
- O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3780
- Inchikey
- KMOUJOKENFFTPU-QNDFHXLGSA-N
- Inchi
- InChI=1S/C21H20O10/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/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.4800
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 313.1500
- Alogp
- 0.4800
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-narigenin-7-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-narigenin-7-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
骨碎补
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Drynaria fortumei
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GU SUI BU
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
3.祛风湿强筋骨药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and bone(sinew) strengthening medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
apigenin-7-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lobelia chinensis
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
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
骨碎补Drynaria fortumeiGU SUI BU15.祛风湿药(23-26)wind-dampness dispelling medicinal3.祛风湿强筋骨药(5-5)wind-dampness dispelling and bone(sinew) strengthening medicinalapigenin-7-O-beta-D-glucoside半边莲Lobelia chinensis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal黄耆膜荚黄耆Astragalus membranaceus;蒙古黄耆Astragalus mongholicusAstragalus root13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053307TCMBANKIN030094TCMBANKIN051963
Etcm Ingredient
(2S)-narigenin-7-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-A0C88182E8D1ITX-INGREDIENT-A3A990C4D6EBITX-INGREDIENT-BCC3C7809B21ITX-INGREDIENT-7FD6280D23DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.19581
Jx
1.53252
Jy
1.62978
Bic
0.7781
Cic
0.75838
Phi
5.99058
Sic
0.84692
Log D
0.038
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.48
Chi 0
22.2837
Chi 1
14.7781
Chi 2
13.858
Pmi X
216.081
Energy
35.28
Sc 3 C
13
Sc 3 P
68
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c([H])c3O[H])=O
Zagreb
168
37 Flag
37
Chi 3 C
2.48599
Chi 3 P
12.1187
Chi V 0
15.9516
Chi V 1
9.35664
Chi V 2
7.15243
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
104.559
Chi 3 Ch
0
Dipole X
1.36179
Dipole Y
0.70136
Dipole Z
0.15817
Iac Mean
1.51759
Is Chiral
0
Tcm Name
骨碎补
Chi V 3 C
0.93971
Chi V 3 P
5.03588
Es Sum D O
12.511
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.48755
Jurs Rncg
0.10668
Jurs Rncs
3.95501
Jurs Rpcg
0.13158
Jurs Rpcs
0.95345
Jurs Rpsa
0.51244
Jurs Sasa
611.795
Jurs Tasa
298.285
Jurs Tpsa
313.51
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
114.922
Shadow Xz
63.8479
Shadow Yz
31.8211
Shadow Nu
4.30206
Tcm Name2
Drynaria fortumei
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/骨碎补/Drynaria fortumei/structure/(2S)-narigenin-7-O-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
1.53994
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
58.9
Es Sum Ss O
16.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
4.16451
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
8.356
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.057
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.2
Es Sum Dss C
-0.331
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
-259.649
Jurs Dpsa 3
131.191
Jurs Fnsa 1
0.7122
Jurs Fnsa 2
-2.62728
Jurs Fnsa 3
-0.19275
Jurs Fpsa 1
0.28779
Jurs Fpsa 2
0.42274
Jurs Fpsa 3
0.02168
Jurs Pnsa 1
435.722
Jurs Pnsa 2
-1607.35
Jurs Pnsa 3
-117.922
Jurs Ppsa 1
176.073
Jurs Ppsa 3
13.2687
Jurs Wnsa 1
266.572
Jurs Wnsa 2
-983.371
Jurs Wnsa 3
-72.1441
Jurs Wpsa 1
107.72
Jurs Wpsa 3
8.1177
Num Pi Bonds
0
Tcm Name En
GU SUI BU
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
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
-0.627
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.472
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
0.48
Admet Ext Ppb
-15.473
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
1
Es Count Dss C
2
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
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
4.17265
Shadow Xyfrac
0.61288
Shadow Xzfrac
0.71561
Shadow Yzfrac
0.73007
Strain Energy
37.45
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5917
Shadow Ylength
9.57094
Shadow Zlength
4.55401
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Admet Bbb Level
4
Molecular Savol
529.769
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.45884
Admet Solubility
-2.848
Minimized Energy
-2.17
Molecular Weight
432.110
Molecular Volume
313.15
Molecular Weight
432.378
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
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
-2.289
Admet Ext Hepatotoxic
-2.12459
Admet Unknown Alog P98
0
Molecular Surface Area
390.66
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
0.459
Admet Ext Ppb Applicability#Md
12.9096
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8145
Admet Ext Ppb Applicability#Mdpvalue
0.007605
Molecular Fractional Polar Surface Area
0.425
Admet Ext Hepatotoxic Applicability#Md
11.3159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000042
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002163
Quantitative Estimate Of Drug Likeness（Qed）
0.331