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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49344
- Core Entity Id
- 92355
- Source Entity Count
- 1
- Preferred Name
- butane-2,3-diol 2-O-beta -D-glucopyranosidecdx
- Name En
- Pubchem Id
- 162942864
- Smiles Canonical
- C[C@@H](O)[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C10H20O7
- Molecular Weight
- 252.2620
- Inchikey
- ZLXYJEYKAQYNPV-DBMRJWAYSA-N
- Inchi
- InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3/t4-,5-,6-,7-,8+,9-,10-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.8900
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 119.6100
- Molecular Volume
- 203.7400
- Alogp
- -1.8900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
butane-2,3-diol 2-O-beta -D-glucopyranosidecdx
Role
preferred
Source
TCMBank
Preferred
Yes
Name
butane-2,3-diol 2-O-beta -D-glucopyranosidecdx
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
Aliases
Additional names normalized into the restored final schema.
北沙蔘Glehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN031321
Etcm Ingredient
butane-2,3-diol 2-O-beta -D-glucopyranosidecdx
Itcmdb Generated
ITX-INGREDIENT-4024FBF3B695ITX-INGREDIENT-7ABD7669AF7C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66012
Jx
2.48021
Jy
2.70834
Bic
0.6508
Cic
1.42733
Phi
5.2633
Sic
0.6508
Log D
-1.89
Sc 0
17
Sc 1
17
Sc 2
24
Alog P
-1.89
Chi 0
13.1628
Chi 1
7.87911
Chi 2
7.19846
Pmi X
114.934
Energy
4.83
Sc 3 C
7
Sc 3 P
30
Smiles
[C@]1([H])(O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.47971
Chi 3 P
6.08831
Chi V 0
9.80112
Chi V 1
5.52144
Chi V 2
4.27908
C Count
10
Kappa 1
15.0588
Kappa 2
6.25
Kappa 3
3.48444
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
55.803
Chi 3 Ch
0
Dipole X
1.27947
Dipole Y
0.86708
Dipole Z
-0.29563
Iac Mean
1.44433
Is Chiral
0
Tcm Name
北沙蔘
Chi V 3 C
0.69513
Chi V 3 P
2.87656
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
2
Hbd Count
5
Iac Total
53.4404
Jurs Rasa
0.51771
Jurs Rncg
0.14564
Jurs Rncs
5.61795
Jurs Rpcg
0.20977
Jurs Rpcs
1.46928
Jurs Rpsa
0.48228
Jurs Sasa
401.674
Jurs Tasa
207.954
Jurs Tpsa
193.72
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
67.4794
Shadow Xz
36.4607
Shadow Yz
28.8868
Shadow Nu
2.66317
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/北沙蔘/Structure/3D/butane-2,3-diol 2-O-beta -D-glucopyranosidecdx.mol2
Chi V 3 Ch
0
Dipole Mag
1.57362
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
46.832
Es Sum Ss O
10.319
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.7798
Kappa 2 Am
6.05394
Kappa 3 Am
3.35014
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
3.084
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-210.386
Jurs Dpsa 3
88.254
Jurs Fnsa 1
0.76188
Jurs Fnsa 2
-2.05848
Jurs Fnsa 3
-0.19584
Jurs Fpsa 1
0.23811
Jurs Fpsa 2
0.21187
Jurs Fpsa 3
0.02388
Jurs Pnsa 1
306.03
Jurs Pnsa 2
-826.838
Jurs Pnsa 3
-78.6607
Jurs Ppsa 1
95.6444
Jurs Ppsa 3
9.59332
Jurs Wnsa 1
122.924
Jurs Wnsa 2
-332.12
Jurs Wnsa 3
-31.596
Jurs Wpsa 1
38.4179
Jurs Wpsa 3
3.85339
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
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
-0.507
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.898
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
-1.89
Admet Ext Ppb
-20.9159
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
2
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
6
Organic Count
17
Rad Of Gyration
2.06043
Shadow Xyfrac
0.64725
Shadow Xzfrac
0.76634
Shadow Yzfrac
0.73791
Strain Energy
4.45
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
252.121
Molecular Sasa
412.286
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2564
Shadow Ylength
9.26179
Shadow Zlength
4.22668
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
354.615
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.20727
Admet Solubility
1.296
Minimized Energy
0.38
Molecular Weight
252.120
Molecular Volume
203.74
Molecular Weight
252.262
Num Macro Chains
0
Molecular Formula
C10H20O7
Molecular Formula
C10H20O7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.144
Admet Ext Hepatotoxic
-10.0894
Admet Unknown Alog P98
0
Molecular Surface Area
261.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
0.5
Admet Ext Ppb Applicability#Md
9.8047
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8288
Admet Ext Ppb Applicability#Mdpvalue
0.942756
Molecular Fractional Polar Surface Area
0.456
Admet Ext Hepatotoxic Applicability#Md
6.02253
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030265
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99998
Quantitative Estimate Of Drug Likeness（Qed）
0.377