Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 3Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12242
- Core Entity Id
- 16775
- Source Entity Count
- 1
- Preferred Name
- Benzyl o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 188977
- Smiles Canonical
- OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C13H18O6
- Molecular Weight
- 270.2780
- Inchikey
- GKHCBYYBLTXYEV-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -0.5220
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 99.3800
- Molecular Volume
- 210.2500
- Alogp
- -0.5220
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzyl-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzyl-o-beta-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
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
benzyl glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzyl,glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
benzyl-O-b -glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌梅(绿萼梅); 红景天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.; Rhodiola rosea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
beta-d-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17); 13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal; tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8); 1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal; qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
benzyl-O-beta-D-glucopyranoside柴胡Bupleurum chinenseRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersingbenzyl glucosidebenzyl,glucoside乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinalbenzyl-O-b -glucopyranoside乌梅(绿萼梅); 红景天Prunus mume (Sieb.) Sieb. et Zucc.; Rhodiola roseabeta-d-glucopyranoside14.收涩药(17-17); 13.补虚药(60-62)astringent medicinal; tonifying and replenishing medicinal2.歛肺涩肠(8-8); 1.补气药(15-15)lung-intestine astringent medicinal; qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017879
Tcmid
39326
Tcmbank
TCMBANKIN010183TCMBANKIN026132TCMBANKIN052884
Etcm Ingredient
benzyl-o-beta-d-glucopyranosidebenzyl,glucoside
Itcmdb Generated
ITX-INGREDIENT-0FCB6A3F9CEAITX-INGREDIENT-4B3DD36D3E3FITX-INGREDIENT-A921E706CAD6ITX-INGREDIENT-E83DFC5E7974ITX-INGREDIENT-7A59E3B72A3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.28662
Jx
1.85247
Jy
1.98563
Bic
0.72655
Cic
0.96129
Phi
4.86555
Sic
0.7737
Log D
-0.522
Sc 0
19
Sc 1
20
Sc 2
27
Alog P
-0.522
Chi 0
13.8281
Chi 1
9.13022
Chi 2
7.82284
Pmi X
104.002
Energy
16.07
Sc 3 C
6
Sc 3 P
35
Smiles
c1([H])c([H])c([H])c([H])c(C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c1[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.1148
Chi 3 P
6.94615
Chi V 0
10.2931
Chi V 1
6.09242
Chi V 2
4.49387
C Count
13
Kappa 1
15.39
Kappa 2
7.1358
Kappa 3
3.76163
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
65.287
Chi 3 Ch
0
Dipole X
-1.31677
Dipole Y
2.61257
Dipole Z
-0.41983
Iac Mean
1.4615
Is Chiral
0
Tcm Name
柴胡
Admet Bbb
-1.915
Chi V 3 C
0.52783
Chi V 3 P
3.10554
Es Sum D O
0
Es Sum T N
0
E Adj Equ
228.397
E Adj Mag
310.764
Hba Count
2
Hbd Count
4
Iac Total
54.0756
Jurs Rasa
0.57657
Jurs Rncg
0.15363
Jurs Rncs
7.83567
Jurs Rpcg
0.23213
Jurs Rpcs
2.07446
Jurs Rpsa
0.42342
Jurs Sasa
447.384
Jurs Tasa
257.95
Jurs Tpsa
189.434
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
74.0871
Shadow Xz
44.3777
Shadow Yz
28.7439
Shadow Nu
3.22148
Tcm Name2
Bupleurum chinense
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/benzyl-O-beta-D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
2.95562
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
37.997
Es Sum Ss O
10.597
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3904
Kappa 2 Am
6.4241
Kappa 3 Am
3.3
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.281
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.888
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
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
-261.892
Jurs Dpsa 3
91.8317
Jurs Fnsa 1
0.79269
Jurs Fnsa 2
-2.03034
Jurs Fnsa 3
-0.18394
Jurs Fpsa 1
0.2073
Jurs Fpsa 2
0.16665
Jurs Fpsa 3
0.02132
Jurs Pnsa 1
354.638
Jurs Pnsa 2
-908.34
Jurs Pnsa 3
-82.2904
Jurs Ppsa 1
92.7461
Jurs Ppsa 3
9.5413
Jurs Wnsa 1
158.66
Jurs Wnsa 2
-406.377
Jurs Wnsa 3
-36.8155
Jurs Wpsa 1
41.4931
Jurs Wpsa 3
4.26862
Num Pi Bonds
0
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
101.122
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.265
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.168
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-0.522
Admet Ext Ppb
-14.5569
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
18
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
3.52887
Shadow Xyfrac
0.58979
Shadow Xzfrac
0.75428
Shadow Yzfrac
0.73715
Strain Energy
17.09
Es Count Ss Ch2
2
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
270.11
Molecular Sasa
446.315
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7671
Shadow Ylength
9.12431
Shadow Zlength
4.27353
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
3
Molecular Savol
389.04
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.24948
Admet Solubility
0.154
Minimized Energy
-1.02
Molecular Weight
270.110
Molecular Volume
210.25
Molecular Weight
270.278
Num Macro Chains
0
Molecular Formula
C13H18O6
Molecular Formula
C13H18O6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.359
Admet Ext Hepatotoxic
-14.0825
Admet Unknown Alog P98
0
Molecular Surface Area
267.17
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.382
Admet Ext Ppb Applicability#Md
10.6862
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.046
Admet Ext Ppb Applicability#Mdpvalue
0.648299
Molecular Fractional Polar Surface Area
0.371
Admet Ext Hepatotoxic Applicability#Md
6.49709
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.109318
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999621
Quantitative Estimate Of Drug Likeness（Qed）
0.560