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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44327
- Core Entity Id
- 87338
- Source Entity Count
- 1
- Preferred Name
- 2-amino-2-deoxyglucose
- Name En
- Pubchem Id
- 3034366
- Smiles Canonical
- N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
- Molecular Formula
- C6H13NO5
- Molecular Weight
- 179.1710
- Inchikey
- FZHXIRIBWMQPQF-SLPGGIOYSA-N
- Inchi
- InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.0810
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 124.0100
- Molecular Volume
- 137.8800
- Alogp
- -3.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-amino-2-deoxyglucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-amino-2-deoxyglucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
雷丸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Omphalia lapidescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
18.驱虫药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
worm-expelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
雷丸Omphalia lapidescens18.驱虫药(9-9)worm-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN014653
Etcm Ingredient
2-amino-2-deoxyglucose
Itcmdb Generated
ITX-INGREDIENT-1D8792835833ITX-INGREDIENT-4759DFA9E85A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52205
Jx
3.84132
Jy
4.14446
Bic
0.7035
Cic
1.0629
Phi
4.94645
Sic
0.7035
Log D
-3.688
Sc 0
12
Sc 1
11
Sc 2
14
Alog P
-3.081
Chi 0
9.72361
Chi 1
5.54011
Chi 2
4.48929
Pmi X
31.6506
Energy
3.23
Sc 3 C
4
Sc 3 P
16
Smiles
O=C([H])[C@]([H])(N([H])[H])[C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[H])O[H])O[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.8563
Chi 3 P
3.91238
Chi V 0
6.36831
Chi V 1
3.40144
Chi V 2
2.44453
C Count
6
Kappa 1
12
Kappa 2
5.61224
Kappa 3
3.51562
N Count
1
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
39.003
Chi 3 Ch
0
Dipole X
-2.41249
Dipole Y
-0.08444
Dipole Z
1.90458
Iac Mean
1.63485
Is Chiral
0
Tcm Name
雷丸
Chi V 3 C
0.38865
Chi V 3 P
1.48268
Es Sum D O
10.021
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
5
Iac Total
40.8713
Jurs Rasa
0.28899
Jurs Rncg
0.18068
Jurs Rncs
9.02141
Jurs Rpcg
0.22411
Jurs Rpcs
6.11678
Jurs Rpsa
0.711
Jurs Sasa
326.777
Jurs Tasa
94.4367
Jurs Tpsa
232.34
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
46.3307
Shadow Xz
38.0956
Shadow Yz
20.7257
Shadow Nu
2.24423
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/18.驱虫药(9-9)/雷丸/structure/3D/2-amino-2-deoxyglucose.mol2
Chi V 3 Ch
0
Dipole Mag
3.07484
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
35.167
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.47
Kappa 2 Am
5.17501
Kappa 3 Am
3.17396
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0.248
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
5.039
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-137.904
Jurs Dpsa 3
93.499
Jurs Fnsa 1
0.711
Jurs Fnsa 2
-1.54872
Jurs Fnsa 3
-0.25649
Jurs Fpsa 1
0.28899
Jurs Fpsa 2
0.17916
Jurs Fpsa 3
0.02963
Jurs Pnsa 1
232.34
Jurs Pnsa 2
-506.085
Jurs Pnsa 3
-83.8148
Jurs Ppsa 1
94.4367
Jurs Ppsa 3
9.68427
Jurs Wnsa 1
75.9235
Jurs Wnsa 2
-165.377
Jurs Wnsa 3
-27.3888
Jurs Wpsa 1
30.8598
Jurs Wpsa 3
3.16459
Num Pi Bonds
0
Tcm Name En
Omphalia lapidescens
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
127.102
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
-0.705
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.939
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-3.081
Admet Ext Ppb
-14.4311
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
1
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
1
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
13
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.46468
Shadow Xyfrac
0.63092
Shadow Xzfrac
0.63793
Shadow Yzfrac
0.63341
Strain Energy
3.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
179.079
Molecular Sasa
336.226
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5767
Shadow Ylength
6.34315
Shadow Zlength
5.15841
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
4
Molecular Savol
292.882
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.24557
Admet Solubility
2.509
Minimized Energy
-0.28
Molecular Weight
179.080
Molecular Volume
137.88
Molecular Weight
179.171
Num Macro Chains
0
Molecular Formula
C6H13NO5
Molecular Formula
C6H13NO5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
238.028
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.118
Admet Ext Hepatotoxic
-7.01632
Admet Unknown Alog P98
0
Molecular Surface Area
193.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
124.01
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.707
Admet Ext Ppb Applicability#Md
12.4797
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2202
Admet Ext Ppb Applicability#Mdpvalue
0.028327
Molecular Fractional Polar Surface Area
0.64
Admet Ext Hepatotoxic Applicability#Md
7.33247
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.98367
Quantitative Estimate Of Drug Likeness（Qed）
0.280