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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10229
- Core Entity Id
- 14530
- Source Entity Count
- 1
- Preferred Name
- Alpha-aminoadipic acid
- Name En
- Pubchem Id
- 469
- Smiles Canonical
- N[C@@H](CCCC(=O)O)C(=O)O
- Molecular Formula
- C6H11NO4
- Molecular Weight
- 161.1570
- Inchikey
- OYIFNHCXNCRBQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
- Isomeric Smiles
- C(CC(C(=O)O)N)CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3468
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5110
- Polar Surface Area
- 100.6100
- Molecular Volume
- 127.5900
- Alogp
- -3.0030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-aminoadipic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-aminoadipic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Aminoadipic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Aminoadipic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-AMINOADIPIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-AMINOADIPIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminoadipate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminoadipate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Aminohexanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Aminohexanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
542-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
542-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Aminoadipic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-2-Aminoadipic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Aminohexanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-2-Aminohexanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-alpha-Aminoadipic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-alpha-Aminoadipic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanedioic acid, 2-amino-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanedioic acid, 2-amino-
Role
alias
Source
HERB_v2
Preferred
No
Name
aminoadipic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
aminoadipic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-aminoadipicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蘑菇MO GUMushroom2-AMINOADIPIC ACID2-Aminoadipate2-Aminohexanedioic acid542-32-5DL-2-Aminoadipic acidDL-2-Aminohexanedioic acidDL-alpha-Aminoadipic acidHexanedioic acid, 2-amino-aminoadipic acidα-aminoadipicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015357
Tcmid
104025611
Pub Chem
469
Tcmbank
TCMBANKIN050459
Etcm Ingredient
alpha-Aminoadipic acid
Itcmdb Generated
ITX-INGREDIENT-589570FD1128
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.22359
Jy
3.44026
Bic
0.86355
Cic
0.36363
Phi
4.59776
Sic
0.89488
Log D
-4.428
Sc 0
11
Sc 1
10
Sc 2
12
Alog P
-3.003
Chi 0
8.85337
Chi 1
5.03658
Chi 2
4.54605
In Ch I
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)
Mol Wt
161.157
Pmi X
22.1151
Energy
4.36
Sc 3 C
3
Sc 3 P
10
Smiles
O([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H]
Zagreb
44
Chi 3 C
0.97728
Chi 3 P
2.57901
Chi V 0
5.98694
Chi V 1
3.23927
Chi V 2
2.23069
Kappa 1
11
Kappa 2
5.625
Kappa 3
6.4
Mol Log P
-0.3468000000000005
Sc 3 Ch
0
Alog P Mr
30.345
Chi 3 Ch
0
Dipole X
-0.58678
Dipole Y
-1.31504
Dipole Z
0.86041
Iac Mean
1.66108
In Ch Ikey
OYIFNHCXNCRBQI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蘑菇
Admet Bbb
-1.942
Chi V 3 C
0.2351
Chi V 3 P
1.22296
Es Sum D O
20.064
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
1
Iac Total
36.544
Jurs Rasa
0.23596
Jurs Rncg
0.20954
Jurs Rncs
11.4058
Jurs Rpcg
0.41813
Jurs Rpcs
3.53469
Jurs Rpsa
0.76403
Jurs Sasa
327.537
Jurs Tasa
77.2884
Jurs Tpsa
250.249
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
46.2522
Shadow Xz
34.9171
Shadow Yz
17.7743
Shadow Nu
2.84662
Tcm Name2
MO GU
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/361.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.67747
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
16.451
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.22
Kappa 2 Am
4.94867
Kappa 3 Am
5.65383
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
-2.016
Es Sum S Ch3
0
Es Sum S Nh2
5.11
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-207.257
Jurs Dpsa 3
78.8741
Jurs Fnsa 1
0.81638
Jurs Fnsa 2
-1.29251
Jurs Fnsa 3
-0.21929
Jurs Fpsa 1
0.18361
Jurs Fpsa 2
0.12085
Jurs Fpsa 3
0.02152
Jurs Pnsa 1
267.397
Jurs Pnsa 2
-423.343
Jurs Pnsa 3
-71.8237
Jurs Ppsa 1
60.14
Jurs Ppsa 3
7.05045
Jurs Wnsa 1
87.5826
Jurs Wnsa 2
-138.661
Jurs Wnsa 3
-23.5249
Jurs Wpsa 1
19.6981
Jurs Wpsa 3
2.30928
Num Pi Bonds
0
Tcm Name En
Mushroom
Admet Psa 2 D
102.772
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.491
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.936
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
-0.524
Admet Ext Ppb
-7.29617
Drug Likeness
0.511
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
2
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
2.3656
Shadow Xyfrac
0.6375
Shadow Xzfrac
0.72477
Shadow Yzfrac
0.69738
Strain Energy
3.64
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
161.069
Molecular Sasa
328.523
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7107
Shadow Ylength
6.19535
Shadow Zlength
4.11387
Admet Bbb Level
3
Isomeric Smiles
C(CC(C(=O)O)N)CC(=O)O
Molecular Savol
286.817
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.66145
Admet Solubility
0.267
Canonical Smiles
C(CC(C(=O)O)N)CC(=O)O
Herb Alias Names
2-Aminohexanedioic acid542-32-5DL-2-Aminoadipic acid2-AMINOADIPIC ACIDaminoadipic acidDL-alpha-Aminoadipic acid2-AminoadipateDL-2-Aminohexanedioic acidHexanedioic acid, 2-amino-
Minimized Energy
0.72
Molecular Weight
161.070
Molecular Volume
127.59
Molecular Weight
161.156
Num Macro Chains
0
Molecular Formula
C6H11NO4
Molecular Formula
C6H11NO4
Molecular Formula
C6H11NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
193.864
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.72
Admet Ext Hepatotoxic
-12.7724
Admet Unknown Alog P98
0
Molecular Surface Area
176.58
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
5
Molecular Polar Surface Area
100.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.59
Admet Ext Ppb Applicability#Md
9.86738
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9854
Admet Ext Ppb Applicability#Mdpvalue
0.932072
Molecular Fractional Polar Surface Area
0.569
Admet Ext Hepatotoxic Applicability#Md
7.13029
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992386
Quantitative Estimate Of Drug Likeness（Qed）
0.511