Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 9Herb: 12Ingredient: 1Meta-analysis: 3Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26706
- Core Entity Id
- 32875
- Source Entity Count
- 1
- Preferred Name
- Mry
- Name En
- Pubchem Id
- 222285
- Smiles Canonical
- C(C(C(CO)O)O)O
- Molecular Formula
- C4H10O4
- Molecular Weight
- 122.1200
- Inchikey
- UNXHWFMMPAWVPI-ZXZARUISSA-N
- Inchi
- InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
- Isomeric Smiles
- C([C@H]([C@H](CO)O)O)O
- Cas Id
- 149-32-6
- Ob Score
- 59.6180
- Mol Logp
- -2.3072
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3390
- Polar Surface Area
- 80.9200
- Molecular Volume
- 99.4600
- Alogp
- -1.9190
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mry
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mry
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mry
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
149-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
149-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ERYTHRITOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ERYTHRITOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrit
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrite
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Erythrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Erythritol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Erythritol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phycite
Role
alias
Source
HERB_v2
Preferred
No
Name
Phycite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phycitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phycitol
Role
alias
Source
HERB_v2
Preferred
No
Name
meso-Erythritol
Role
alias
Source
HERB_v2
Preferred
No
Name
meso-Erythritol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Threitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R)-1,2,3,4-Butanetetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-butane-1,2,3,4-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2418-52-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7493-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Threitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-threo-tetritol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Threit
Role
alias
Source
itcmdb_public
Preferred
No
Name
Threitol, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6DN82XBT5M
Role
alias
Source
HERB_v2
Preferred
No
Name
(D)-Threitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-threitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
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
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Meso-Erythritol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
僵蚕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Stiff silkworm (Bombyx mori infected with Beauveria bassiana)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12.平肝息风药(15-15)
Role
level1_name
Source
TCMBank
Preferred
No
Name
liver-pacifying and wind-extinguishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.息风止痉药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
extinguish wind to arrest convulsions
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Erythritol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
erythritol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,3,4-Butanetetrol, (R*,R*)-
Role
alias
Source
TCMBank
Preferred
No
Name
377619_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
89173_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00895269
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
149-32-6ERYTHRITOLErythritErythriteErythrolL-ErythritolPhycitePhycitolmeso-ErythritolThreitol(2R,3R)-1,2,3,4-Butanetetrol(2R,3R)-butane-1,2,3,4-tetrol2418-52-27493-90-5D-ThreitolD-threo-tetritolThreitThreitol, D-UNII-6DN82XBT5M(D)-Threitol北沙蔘Glehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal僵蚕Stiff silkworm (Bombyx mori infected with Beauveria bassiana)12.平肝息风药(15-15)liver-pacifying and wind-extinguishing medicinal2.息风止痉药(8-8)extinguish wind to arrest convulsions1,2,3,4-Butanetetrol, (R*,R*)-377619_ALDRICH89173_FLUKAZINC00895269
Cross References
Trusted external identifiers retained for this final record.
Cas
149-32-67493-90-5
Herb
HBIN035812HBIN046341HBIN024529
Npass
NPC33415NPC225709
Tcmid
21323733332770
Tcmsp
MOL000697MOL003294
Sym Map
SMIT01402SMIT03241SMIT17935SMIT05390
Tcm Id
4512
Pub Chem
222285169019
Tcmbank
TCMBANKIN023768TCMBANKIN036318TCMBANKIN015211TCMBANKIN057940
Etcm Ingredient
D-threitolMeso-ErythritolErythritol
Itcmdb Generated
ITX-INGREDIENT-0FA136DBE9DFITX-INGREDIENT-FF966C4CF388ITX-INGREDIENT-36D0FD6BABD5ITX-INGREDIENT-67F49ABB794DITX-INGREDIENT-CEFD122FE61AITX-INGREDIENT-E502B0C36087
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.08511
Jy
3.3601
Bic
0.71241
Cic
1
Phi
3.71942
Sic
0.66666
Log D
-1.919
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-1.919
Chi 0
6.56891
Chi 1
3.71874
Chi 2
2.77106
In Ch I
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+
Mol Wt
122.12
Pmi X
15.5615
Cas Id
149-32-6
Energy
1.51
Sc 3 C
2
Sc 3 P
8
Smiles
[C@@]([H])(C([H])([H])O[H])([C@@]([H])(C([H])([H])O[H])O[H])O[H]
Zagreb
30
37 Flag
37
Chi 3 C
0.4714
Chi 3 P
2.2593
Chi V 0
4.35776
Chi V 1
2.29868
Chi V 2
1.49984
C Count
4
Kappa 1
8
Kappa 2
3.9375
Kappa 3
2.8125
Mol Log P
-2.3072
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
26.478
Chi 3 Ch
0
Dipole X
0.00027
Dipole Y
-7e-05
Dipole Z
-1.60689
Iac Mean
1.43552
In Ch Ikey
UNXHWFMMPAWVPI-ZXZARUISSA-N
Is Chiral
0
Ob Score
59.61859.61835655
Suppress
0
Tcm Name
北沙蔘
Chi V 3 C
0.21081
Chi V 3 P
0.81826
Es Sum D O
0
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
0
Hbd Count
4
Iac Total
25.8394
Jurs Rasa
0.33094
Jurs Rncg
0.2518
Jurs Rncs
12.5727
Jurs Rpcg
0.29721
Jurs Rpcs
3.58925
Jurs Rpsa
0.66905
Jurs Sasa
261.999
Jurs Tasa
86.7079
Jurs Tpsa
175.291
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
32.3347
Shadow Xz
28.7105
Shadow Yz
17.7473
Shadow Nu
2.04615
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/D-threitol.mol2
Chi V 3 Ch
0
Dipole Mag
1.60688
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
33.163
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.84
Kappa 2 Am
3.79533
Kappa 3 Am
2.68558
Num Hdonors
4
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
-88.5832
Jurs Dpsa 3
75.5951
Jurs Fnsa 1
0.66905
Jurs Fnsa 2
-1.0456
Jurs Fnsa 3
-0.26171
Jurs Fpsa 1
0.33094
Jurs Fpsa 2
0.1171
Jurs Fpsa 3
0.02682
Jurs Pnsa 1
175.291
Jurs Pnsa 2
-273.946
Jurs Pnsa 3
-68.5662
Jurs Ppsa 1
86.7079
Jurs Ppsa 3
7.02891
Jurs Wnsa 1
45.9261
Jurs Wnsa 2
-71.7735
Jurs Wnsa 3
-17.9643
Jurs Wpsa 1
22.7174
Jurs Wpsa 3
1.84156
Num Pi Bonds
0
Tcm Name En
Glehnia littoralis
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
83.262
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.053
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.445
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
4
Admet Alog P98
-1.919
Admet Ext Ppb
-10.6271
Drug Likeness
0.339
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.68868
Shadow Xyfrac
0.64984
Shadow Xzfrac
0.69659
Shadow Yzfrac
0.72981
Strain Energy
1.97
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
122.058
Molecular Sasa
277.877
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.18329
Shadow Ylength
5.41826
Shadow Zlength
4.48807
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C([C@H]([C@H](CO)O)O)O
Molecular Savol
241.071
Molecule Weight
122.14
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.71942
Admet Solubility
2.841
Canonical Smiles
C(C(C(CO)O)O)O
Herb Alias Names
ERYTHRITOLmeso-Erythritol149-32-6PhycitolErythritMesoerythritolPhyciteErythriteErythrolL-Erythritol
Minimized Energy
-0.46
Molecular Weight
122.060
Molecular Volume
99.46
Molecular Weight
122.12
Molecule Formula
C4H10O4
Num Macro Chains
0
Molecular Formula
C4H10O4
Molecular Formula
C4H10O4
Molecular Formula
C4H10O4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
158.658
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
2
Molecular Solubility
0.864
Admet Ext Hepatotoxic
-3.94291
Admet Unknown Alog P98
0
Molecular Surface Area
137.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
80.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.57
Admet Ext Ppb Applicability#Md
10.0354
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.7959
Admet Ext Ppb Applicability#Mdpvalue
0.896111
Molecular Fractional Polar Surface Area
0.588
Admet Ext Hepatotoxic Applicability#Md
5.44839
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004555
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.339