Relationship Network
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Herb: 3Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20435
- Core Entity Id
- 25894
- Source Entity Count
- 1
- Preferred Name
- Glutaric acid
- Name En
- Pubchem Id
- 743
- Smiles Canonical
- C(CC(=O)O)CC(=O)O
- Molecular Formula
- C5H8O4
- Molecular Weight
- 132.1150
- Inchikey
- JFCQEDHGNNZCLN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
- Isomeric Smiles
- C(CC(=O)O)CC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3259
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5770
- Polar Surface Area
- 74.5900
- Molecular Volume
- 99.8100
- Alogp
- 0.0960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glutaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glutaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glutaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Propanedicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Propanedicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Pentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Pentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
110-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
110-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutarsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutarsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentandioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentandioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
glutarate
Role
alias
Source
HERB_v2
Preferred
No
Name
glutarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
glutaricacid
Role
alias
Source
TCMBank
Preferred
No
Name
n-Pyrotartaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pyrotartaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
propane-1,3-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
propane-1,3-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
甜菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Beet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Propanedicarboxylic acid1,5-Pentanedioic acid110-94-1GlutarsaeurePentandioic acidPentanedioic acidglutarateglutaricacidn-Pyrotartaric acidpropane-1,3-dicarboxylic acid甜菜TIAN CAICommon Beet
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028059
Tcmid
256558783
Pub Chem
743
Tcmbank
TCMBANKIN007263TCMBANKIN052107
Etcm Ingredient
Glutaric acid
Itcmdb Generated
ITX-INGREDIENT-6677004C93BBITX-INGREDIENT-902707104EFE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
2.93618
Jy
3.15717
Bic
0.68666
Cic
0.88888
Phi
3.82703
Sic
0.71958
Log D
-2.727
Sc 0
9
Sc 1
8
Sc 2
9
Alog P
0.096
Chi 0
7.27602
Chi 1
4.12589
Chi 2
3.71859
In Ch I
InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Mol Wt
132.115
Pmi X
13.6334
Energy
2.64
Sc 3 C
2
Sc 3 P
6
Smiles
C(CC(=O)O)CC(=O)O
Zagreb
34
Chi 3 C
0.81649
Chi 3 P
1.56294
Chi V 0
4.83224
Chi V 1
2.56256
Chi V 2
1.64103
Kappa 1
9
Kappa 2
4.8395
Kappa 3
8
Mol Log P
0.3258999999999997
Sc 3 Ch
0
Alog P Mr
28.137
Chi 3 Ch
0
Dipole X
0.00017
Dipole Y
-1.22292
Dipole Z
0.00003
Iac Mean
1.52218
In Ch Ikey
JFCQEDHGNNZCLN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
甜菜
Admet Bbb
-1.33
Chi V 3 C
0.12909
Chi V 3 P
0.78128
Es Sum D O
19.575
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
2
Hbd Count
0
Iac Total
25.8772
Jurs Rasa
0.25794
Jurs Rncg
0.26934
Jurs Rncs
14.372
Jurs Rpcg
0.44179
Jurs Rpcs
4.69501
Jurs Rpsa
0.74205
Jurs Sasa
288.399
Jurs Tasa
74.3901
Jurs Tpsa
214.008
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
38.9301
Shadow Xz
28.6676
Shadow Yz
13.4139
Shadow Nu
3.09642
Tcm Name2
TIAN CAI
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/3470.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.22291
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
16.066
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.26
Kappa 2 Am
4.16989
Kappa 3 Am
7.26
Num Hdonors
2
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
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
-1.896
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
-130.44
Jurs Dpsa 3
66.4651
Jurs Fnsa 1
0.72614
Jurs Fnsa 2
-0.89441
Jurs Fnsa 3
-0.20538
Jurs Fpsa 1
0.27385
Jurs Fpsa 2
0.16003
Jurs Fpsa 3
0.02508
Jurs Pnsa 1
209.419
Jurs Pnsa 2
-257.945
Jurs Pnsa 3
-59.2307
Jurs Ppsa 1
78.9791
Jurs Ppsa 3
7.23438
Jurs Wnsa 1
60.3963
Jurs Wnsa 2
-74.3909
Jurs Wnsa 3
-17.082
Jurs Wpsa 1
22.7774
Jurs Wpsa 3
2.08638
Num Pi Bonds
0
Tcm Name En
Common Beet
Admet Psa 2 D
76.232
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
0.086
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
0.097
Admet Ext Ppb
-4.38513
Drug Likeness
0.577
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
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.0209
Shadow Xyfrac
0.69042
Shadow Xzfrac
0.80083
Shadow Yzfrac
0.73662
Strain Energy
3.18
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
132.042
Molecular Sasa
293.391
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5282
Shadow Ylength
5.35567
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
C(CC(=O)O)CC(=O)O
Molecular Savol
258.019
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.53744
Admet Solubility
0.368
Canonical Smiles
C(CC(=O)O)CC(=O)O
Herb Alias Names
Pentanedioic acid110-94-11,5-Pentanedioic acidglutarate1,3-Propanedicarboxylic acidPentandioic acidn-Pyrotartaric acidpropane-1,3-dicarboxylic acidGlutarsaeure
Minimized Energy
-0.54
Molecular Weight
132.040
Molecular Volume
99.81
Molecular Weight
132.11 g/mol
Num Macro Chains
0
Molecular Formula
C5H8O4
Molecular Formula
C5H8O4
Molecular Formula
C5H8O4
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.428
Admet Ext Hepatotoxic
-5.20474
Admet Unknown Alog P98
0
Molecular Surface Area
143.37
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.481
Admet Ext Ppb Applicability#Md
7.01298
Fda Maximum Daily Dose (Fdamdd)
0.015
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4436
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.52
Admet Ext Hepatotoxic Applicability#Md
6.32427
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.058763
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99986
Quantitative Estimate Of Drug Likeness（Qed）
0.577