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Herb: 3Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22479
- Core Entity Id
- 28170
- Source Entity Count
- 1
- Preferred Name
- Isocitricacid
- Name En
- Pubchem Id
- 1198
- Smiles Canonical
- O=C(O)C[C@@H](C(=O)O)[C@@H](O)C(=O)O
- Molecular Formula
- C6H8O7
- Molecular Weight
- 192.1230
- Inchikey
- ODBLHEXUDAPZAU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
- Isomeric Smiles
- C(C(C(C(=O)O)O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3926
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4210
- Polar Surface Area
- 132.1300
- Molecular Volume
- 139.2500
- Alogp
- -1.3710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocitric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocitric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocitricacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocitricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocitricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hydroxypropane-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxypropane-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxytricarballylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxytricarballylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-carboxy-2,3-dideoxypentaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-carboxy-2,3-dideoxypentaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
320-77-4
Role
alias
Source
HERB_v2
Preferred
No
Name
320-77-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9RW6G5D4MQ
Role
alias
Source
HERB_v2
Preferred
No
Name
9RW6G5D4MQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Isocitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Isocitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
I-CIT
Role
alias
Source
HERB_v2
Preferred
No
Name
I-CIT
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocitrate
Role
alias
Source
HERB_v2
Preferred
No
Name
isocitrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
isocitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
isocitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocitric acid d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocitricacid D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocitricacid d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-carboxy-2,3-dideoxy-D-threo-pentaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
55582-48-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50431013
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:30889
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2338331
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocitronensaure
Role
alias
Source
HERB_v2
Preferred
No
Name
L-isocitrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-threo-isocitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6249818
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Erythro-Isocitric Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-erythro-isocitric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Alloisocitric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-erythro-form
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-Isocitric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1187-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-carboxy-3,4-dideoxy-D-erythro-pentaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:43291
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27104505
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocitric acid b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isocitricacid B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Isocitric acid人参REN SHENGinseng1-Hydroxypropane-1,2,3-tricarboxylic acid1-Hydroxytricarballylic acid3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid3-carboxy-2,3-dideoxypentaric acid320-77-49RW6G5D4MQDL-Isocitric acidI-CITisocitrateIsocitric acid dIsocitricacid D(1S,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid3-carboxy-2,3-dideoxy-D-threo-pentaric acid55582-48-4BDBM50431013CHEBI:30889CHEMBL2338331IsocitronensaureL-isocitrateL-threo-isocitric acidSCHEMBL6249818L-Erythro-Isocitric Acid(-)-Alloisocitric acid(-)-erythro-form(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid(1R,2R)-Isocitric acid1187-17-33-carboxy-3,4-dideoxy-D-erythro-pentaric acidCHEBI:43291Q27104505Isocitric acid bIsocitricacid B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030590HBIN030593HBIN032953
Npass
NPC323401NPC19676NPC67132
Tcmid
11329313361133231339
Tcmsp
MOL005358
Sym Map
SMIT16009SMIT16012SMIT19279SMIT07132
Pub Chem
1198440409439238
Tcmbank
TCMBANKIN051333TCMBANKIN053812TCMBANKIN053811
Etcm Ingredient
Isocitric acid
Itcmdb Generated
ITX-INGREDIENT-2D2D3F289423ITX-INGREDIENT-A579D3AA76B8ITX-INGREDIENT-209444EC006CITX-INGREDIENT-42FCCEF8F0BF
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.81507
Jx
4.22082
Jy
4.59843
Bic
0.72054
Cic
0.88536
Phi
4.35135
Sic
0.76073
Log D
-5.124
Sc 0
13
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
-1.371
Chi 0
10.5939
Chi 1
5.85794
Chi 2
5.64055
In Ch I
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
Mol Wt
192.123
Pmi X
57.3563
Energy
9.45
Sc 3 C
5
Sc 3 P
16
Smiles
O([H])C(=O)C([H])([H])[C@](C(=O)O[H])([H])[C@@]([H])(O[H])C(O[H])=O
Zagreb
56
Chi 3 C
1.40344
Chi 3 P
3.32678
Chi V 0
6.3754
Chi V 1
3.21387
Chi V 2
2.32566
Kappa 1
13
Kappa 2
5.67187
Kappa 3
4.6875
Mol Log P
-1.392599999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
35.716
Chi 3 Ch
0
Dipole X
-0.43624
Dipole Y
-0.25064
Dipole Z
0.62501
Iac Mean
1.57511
In Ch Ikey
ODBLHEXUDAPZAU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
人参
Chi V 3 C
0.36234
Chi V 3 P
1.34587
Es Sum D O
30.488
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
3
Hbd Count
1
Iac Total
33.0774
Jurs Rasa
0.11095
Jurs Rncg
0.1758
Jurs Rncs
6.70589
Jurs Rpcg
0.26126
Jurs Rpcs
1.32514
Jurs Rpsa
0.88904
Jurs Sasa
328.688
Jurs Tasa
36.4705
Jurs Tpsa
292.218
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
47.7955
Shadow Xz
35.0173
Shadow Yz
23.2374
Shadow Nu
2.22244
Tcm Name2
REN SHEN
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/4372.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.80234
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
33.52
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.85
Kappa 2 Am
4.77363
Kappa 3 Am
3.85357
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
-4.89
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
-222.9
Jurs Dpsa 3
94.2699
Jurs Fnsa 1
0.83907
Jurs Fnsa 2
-1.822
Jurs Fnsa 3
-0.26387
Jurs Fpsa 1
0.16092
Jurs Fpsa 2
0.17745
Jurs Fpsa 3
0.02294
Jurs Pnsa 1
275.794
Jurs Pnsa 2
-598.868
Jurs Pnsa 3
-86.7281
Jurs Ppsa 1
52.8942
Jurs Ppsa 3
7.54186
Jurs Wnsa 1
90.6504
Jurs Wnsa 2
-196.841
Jurs Wnsa 3
-28.5065
Jurs Wpsa 1
17.3857
Jurs Wpsa 3
2.47892
Num Pi Bonds
0
Tcm Name En
Ginseng
Admet Psa 2 D
135.164
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
-0.928
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.025
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-1.371
Admet Ext Ppb
-6.19282
Drug Likeness
0.421
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
3
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
8
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.16703
Shadow Xyfrac
0.61907
Shadow Xzfrac
0.69654
Shadow Yzfrac
0.66891
Strain Energy
6.05
Es Count Ss Ch2
1
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
192.027
Molecular Sasa
329.219
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5702
Shadow Ylength
7.30402
Shadow Zlength
4.75612
Admet Bbb Level
4
Isomeric Smiles
C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Molecular Savol
292.556
Molecule Weight
192.14
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.83738
Admet Solubility
1.06
Canonical Smiles
C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Herb Alias Names
isocitric acidisocitrate320-77-41-Hydroxypropane-1,2,3-tricarboxylic acid3-Carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acidDL-Isocitric acidI-CIT3-carboxy-2,3-dideoxypentaric acid1-Hydroxytricarballylic acid9RW6G5D4MQ
Minimized Energy
3.4
Molecular Weight
192.030
Molecular Volume
139.25
Molecular Weight
192.124
Molecule Formula
C6H8O7
Num Macro Chains
0
Molecular Formula
C6H8O7
Molecular Formula
C6H8O7
Molecular Formula
C6H8O7
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
239.175
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.142
Admet Ext Hepatotoxic
-5.79369
Admet Unknown Alog P98
0
Molecular Surface Area
188.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
132.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.726
Admet Ext Ppb Applicability#Md
10.7583
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8822
Admet Ext Ppb Applicability#Mdpvalue
0.61219
Molecular Fractional Polar Surface Area
0.701
Admet Ext Hepatotoxic Applicability#Md
7.13091
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992367
Quantitative Estimate Of Drug Likeness（Qed）
0.226