Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32368
- Core Entity Id
- 39169
- Source Entity Count
- 1
- Preferred Name
- Salicin
- Name En
- Pubchem Id
- 439503
- Smiles Canonical
- C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- NGFMICBWJRZIBI-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 138-52-3
- Ob Score
- 7.1519
- Mol Logp
- -1.6424
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4500
- Polar Surface Area
- 119.6100
- Molecular Volume
- 218.4900
- Alogp
- -0.9470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Salicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Salicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
salicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6S)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
138-52-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
138-52-3
Role
alias
Source
HERB_v2
Preferred
No
Name
138-52-3
Role
alias
Source
TCMBank
Preferred
No
Name
2-(Hydroxymethyl)phenyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Hydroxymethyl)phenyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
2-(hydroxymethyl)phenyl-beta-D-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
30370-90-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OC2WD
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000373
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-19099
Role
alias
Source
TCMBank
Preferred
No
Name
B-D-Glucopyranoside, 2-(hydroxymethyl)phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
C01451
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17814
Role
alias
Source
TCMBank
Preferred
No
Name
D-(-)-Salicin
Role
alias
Source
HERB_v2
Preferred
No
Name
D-(−)-Salicin
Role
alias
Source
TCMBank
Preferred
No
Name
D-Salicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_000030
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-331-6
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000030
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000030
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001710
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004278
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006846
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002016
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001356
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001710
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000685
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142605-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000030
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 5751
Role
alias
Source
TCMBank
Preferred
No
Name
S0625_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
SBB012498
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066698.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000772
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502255
Role
alias
Source
TCMBank
Preferred
No
Name
Salicin (6CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Salicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicoside
Role
alias
Source
TCMBank
Preferred
No
Name
Salicoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicyl alcohol glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicyl alcohol glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Saligenin-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000756
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000948
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001058
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000971
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001230
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03847505
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC155886
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Hydroxy-o-tolyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(hydroxymethyl)phenyl
Role
alias
Source
TCMBank
Preferred
No
Name
o-(Hydroxymethyl)phenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
青杨;响叶杨;山杨;香杨;北京杨;毛白杨;柳枝;大叶杨;柳枝;箭杆杨;意杨;刘孜;托叶水柳;樱叶荚蒾;水杨木白皮;新疆杨;樱叶荚蒾;河北杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO QING YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
False Simon Poplar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6S)-2-methylol-6-(2-methylolphenoxy)tetrahydropyran-3,4,5-triol(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol138-52-32-(Hydroxymethyl)phenyl beta-D-glucopyranoside2-(Hydroxymethyl)phenyl-beta-D-glucopyranoside2-(hydroxymethyl)phenyl-beta-D-glucoside30370-90-2AC1OC2WDACon1_000373AI3-19099B-D-Glucopyranoside, 2-(hydroxymethyl)phenylC01451CHEBI:17814D-(-)-SalicinD-(−)-SalicinD-SalicinDivK1c_000030EINECS 205-331-6IDI1_000030KBio1_000030KBio2_001710KBio2_004278KBio2_006846KBio3_002016KBioGR_001356KBioSS_001710MEGxp0_000685NCGC00142605-01NINDS_000030NSC 5751S0625_SIGMASBB012498SDCCGMLS-0066698.P001SPBio_000772SPECTRUM1502255Salicin (6CI,8CI)SalicineSalicosideSalicyl alcohol glucosideSaligenin-beta-D-glucopyranosideSpectrum2_000756Spectrum3_000948Spectrum4_001058Spectrum5_000971Spectrum_001230ZINC03847505ZINC155886alpha-Hydroxy-o-tolyl beta-D-glucopyranosidebeta-D-Glucopyranoside, 2-(hydroxymethyl)phenylo-(Hydroxymethyl)phenyl beta-D-glucopyranoside青杨;响叶杨;山杨;香杨;北京杨;毛白杨;柳枝;大叶杨;柳枝;箭杆杨;意杨;刘孜;托叶水柳;樱叶荚蒾;水杨木白皮;新疆杨;樱叶荚蒾;河北杨XIAO QING YANGFalse Simon Poplar
Cross References
Trusted external identifiers retained for this final record.
Cas
138-52-3
Herb
HBIN042846
Npass
NPC226712
Tcmid
19169
Tcmsp
MOL012219
Sym Map
SMIT00320
Tcm Id
1136911370113711137211373113741137511376130015085150861508724697246982469924700
Pub Chem
439503
Tcmbank
TCMBANKIN011831TCMBANKIN054124
Etcm Ingredient
Salicin
Itcmdb Generated
ITX-INGREDIENT-019FAA980608ITX-INGREDIENT-D236F1C2EF76
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.34643
Jx
2.03745
Jy
2.18733
Bic
0.72987
Cic
0.97548
Phi
5.05523
Sic
0.77429
Log D
-0.947
Sc 0
20
Sc 1
21
Sc 2
29
Type
Other ingredients
Alog P
-0.947
Chi 0
14.6983
Chi 1
9.57891
Chi 2
8.19002
In Ch I
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Mol Wt
286.28
Pmi X
142.124
Cas Id
138-52-3
Energy
15.88
Sc 3 C
7
Sc 3 P
39
Smiles
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
100
Chi 3 C
1.24401
Chi 3 P
7.47207
Chi V 0
10.6629
Chi V 1
6.24076
Chi V 2
4.58096
Kappa 1
16.3719
Kappa 2
7.31985
Kappa 3
3.6213
Mol Log P
-1.6424
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.999
Chi 3 Ch
0
Dipole X
-3.03953
Dipole Y
0.67054
Dipole Z
0.1828
Iac Mean
1.48961
In Ch Ikey
NGFMICBWJRZIBI-UJPOAAIJSA-N
Is Chiral
0
Ob Score
7.1519097.1519093317.152
Suppress
0
Tcm Name
青杨;响叶杨;山杨;香杨;北京杨;毛白杨;柳枝;大叶杨;柳枝;箭杆杨;意杨;刘孜;托叶水柳;樱叶荚蒾;水杨木白皮;新疆杨;樱叶荚蒾;河北杨
Chi V 3 C
0.57096
Chi V 3 P
3.23452
Es Sum D O
0
Es Sum T N
0
E Adj Equ
247.661
E Adj Mag
339.763
Hba Count
2
Hbd Count
5
Iac Total
56.6054
Jurs Rasa
0.49797
Jurs Rncg
0.14026
Jurs Rncs
5.65086
Jurs Rpcg
0.21409
Jurs Rpcs
1.4479
Jurs Rpsa
0.50202
Jurs Sasa
441.367
Jurs Tasa
219.789
Jurs Tpsa
221.578
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
76.6071
Shadow Xz
42.7237
Shadow Yz
32.5072
Shadow Nu
2.57238
Tcm Name2
XIAO QING YANG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7467.mol2
Reference
6, 269, 658, 5505, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
3.11797
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
47.416
Es Sum Ss O
10.646
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3311
Kappa 2 Am
6.59472
Kappa 3 Am
3.17775
Num Hdonors
5
Num Chains
6
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
6.607
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.781
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
-207.57
Jurs Dpsa 3
101.756
Jurs Fnsa 1
0.73514
Jurs Fnsa 2
-2.06263
Jurs Fnsa 3
-0.20659
Jurs Fpsa 1
0.26485
Jurs Fpsa 2
0.23762
Jurs Fpsa 3
0.02396
Jurs Pnsa 1
324.468
Jurs Pnsa 2
-910.373
Jurs Pnsa 3
-91.1796
Jurs Ppsa 1
116.899
Jurs Ppsa 3
10.5767
Jurs Wnsa 1
143.21
Jurs Wnsa 2
-401.809
Jurs Wnsa 3
-40.2437
Jurs Wpsa 1
51.5952
Jurs Wpsa 3
4.6682
Num Pi Bonds
0
Tcm Name En
False Simon Poplar
Admet Psa 2 D
121.937
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.778
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.674
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.947
Admet Ext Ppb
-13.5457
Drug Likeness
0.45
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.9015
Shadow Xyfrac
0.66506
Shadow Xzfrac
0.72064
Shadow Yzfrac
0.72595
Strain Energy
18.66
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
286.105
Molecular Sasa
455.95
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3493
Shadow Ylength
9.32745
Shadow Zlength
4.80071
Admet Bbb Level
4
Isomeric Smiles
C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
398.172
Molecule Weight
286.31
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.09977
Admet Solubility
0.236
Canonical Smiles
C1=CC=C(C(=C1)CO)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
138-52-3SalicosideD-(-)-SalicinD(-)-SalicinSalicineSalicyl alcohol glucosideD-Salicin(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-(2-(hydroxymethyl)phenoxy)tetrahydro-2H-pyran-3,4,5-triol2-(Hydroxymethyl)phenyl beta-D-glucopyranoside
Minimized Energy
-2.78
Molecular Weight
286.110
Molecular Volume
218.49
Molecular Weight
286.28
Molecule Formula
C13H18O7
Num Macro Chains
0
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.825
Admet Ext Hepatotoxic
-8.21506
Admet Unknown Alog P98
0
Molecular Surface Area
278.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.452
Admet Ext Ppb Applicability#Md
12.1787
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5898
Admet Ext Ppb Applicability#Mdpvalue
0.062392
Molecular Fractional Polar Surface Area
0.429
Admet Ext Hepatotoxic Applicability#Md
10.2294
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.053393
Quantitative Estimate Of Drug Likeness（Qed）
0.450