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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26553
- Core Entity Id
- 32703
- Source Entity Count
- 1
- Preferred Name
- Oxalicacid
- Name En
- Pubchem Id
- 971
- Smiles Canonical
- O=C(O)C(=O)O
- Molecular Formula
- C2H2O4
- Molecular Weight
- 90.0340
- Inchikey
- MUBZPKHOEPUJKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
- Isomeric Smiles
- C(=O)(C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8444
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3800
- Polar Surface Area
- 74.5900
- Molecular Volume
- 58.3000
- Alogp
- -0.4290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxalicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxalicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxalicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
百部;菠菜;醋柳果;黄蒿;木贼麻黄;山楂;食用大黄;异株荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BU; BO CAI; CU LIU GUO; HUANG HAO; MU ZEI MA HUANG; SHAN ZHA; SHI YONG DA HUANG; YI ZHU QIAN MA; Oxalis sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Stemona; Spinish ; Seabuckthorn Fruit ; Virgate Wormwood ; Mongolian Ephedra; Chinese Hawthorn;Rhubarb ; Dioecious NettIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
144-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
144-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acide oxalique
Role
alias
Source
HERB_v2
Preferred
No
Name
Acide oxalique
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aktisal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aktisal
Role
alias
Source
HERB_v2
Preferred
No
Name
Aquisal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aquisal
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina stavelova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina stavelova
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxaalzuur
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxaalzuur
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxalsaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxalsaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxiric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxiric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxalic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
oxalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Oxalic acid百部;菠菜;醋柳果;黄蒿;木贼麻黄;山楂;食用大黄;异株荨麻BAI BU; BO CAI; CU LIU GUO; HUANG HAO; MU ZEI MA HUANG; SHAN ZHA; SHI YONG DA HUANG; YI ZHU QIAN MA; Oxalis sp.Tuber Stemona; Spinish ; Seabuckthorn Fruit ; Virgate Wormwood ; Mongolian Ephedra; Chinese Hawthorn;Rhubarb ; Dioecious NettIe144-62-7Acide oxaliqueAktisalAquisalKyselina stavelovaOxaalzuurOxalsaeureOxiric acidethanedioic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038428
Tcmid
1627423865
Sym Map
SMIT17023
Pub Chem
971
Tcmbank
TCMBANKIN054532
Etcm Ingredient
Oxalic acid
Itcmdb Generated
ITX-INGREDIENT-6B6EADCF6BFAITX-INGREDIENT-75F9EF0948EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
3.23393
Jy
3.67654
Bic
0.56457
Cic
0.99999
Phi
1.43452
Sic
0.61314
Log D
-3.368
Sc 0
6
Sc 1
5
Sc 2
6
Type
Other ingredients
Alog P
-0.429
Chi 0
5.1547
Chi 1
2.64273
Chi 2
2.48803
In Ch I
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
Mol Wt
90.03399999999999
Pmi X
13.5734
Energy
3.08
Sc 3 C
2
Sc 3 P
4
Smiles
C(O[H])(=O)C(O[H])=O
Zagreb
22
Chi 3 C
0.66666
Chi 3 P
1.33333
Chi V 0
2.71092
Chi V 1
1.10546
Chi V 2
0.6103
Kappa 1
6
Kappa 2
2.22222
Kappa 3
3
Mol Log P
-0.8443999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
14.438
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.5
In Ch Ikey
MUBZPKHOEPUJKR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
百部;菠菜;醋柳果;黄蒿;木贼麻黄;山楂;食用大黄;异株荨麻
Admet Bbb
-1.493
Chi V 3 C
0.09128
Chi V 3 P
0.18295
Es Sum D O
18.199
Es Sum T N
0
E Adj Equ
24.9711
E Adj Mag
43.0196
Hba Count
2
Hbd Count
0
Iac Total
12
Jurs Rasa
0
Jurs Rncg
0.27989
Jurs Rncs
13.7954
Jurs Rpcg
0.5
Jurs Rpcs
5.43433
Jurs Rpsa
1
Jurs Sasa
213.151
Jurs Tasa
0
Jurs Tpsa
213.151
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
24.8383
Shadow Xz
15.899
Shadow Yz
13.8462
Shadow Nu
1.83374
Tcm Name2
BAI BU; BO CAI; CU LIU GUO; HUANG HAO; MU ZEI MA HUANG; SHAN ZHA; SHI YONG DA HUANG; YI ZHU QIAN MA; Oxalis sp.
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/6521.mol2
Reference
2, 6, 658, 660
Chi V 3 Ch
0
Dipole Mag
0
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
14.782
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.26
Kappa 2 Am
1.63633
Kappa 3 Am
2.26
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
-3.649
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
-172.575
Jurs Dpsa 3
63.2396
Jurs Fnsa 1
0.90481
Jurs Fnsa 2
-1.04592
Jurs Fnsa 3
-0.2628
Jurs Fpsa 1
0.09518
Jurs Fpsa 2
0.06778
Jurs Fpsa 3
0.03389
Jurs Pnsa 1
192.863
Jurs Pnsa 2
-222.938
Jurs Pnsa 3
-56.0158
Jurs Ppsa 1
20.2882
Jurs Ppsa 3
7.22379
Jurs Wnsa 1
41.109
Jurs Wnsa 2
-47.5194
Jurs Wnsa 3
-11.9399
Jurs Wpsa 1
4.32445
Jurs Wpsa 3
1.53976
Num Pi Bonds
0
Tcm Name En
Tuber Stemona; Spinish ; Seabuckthorn Fruit ; Virgate Wormwood ; Mongolian Ephedra; Chinese Hawthorn;Rhubarb ; Dioecious NettIe
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
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
-0.429
Admet Ext Ppb
-6.55039
Drug Likeness
0.38
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
2
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.36089
Shadow Xyfrac
0.71428
Shadow Xzfrac
0.75
Shadow Yzfrac
0.73015
Strain Energy
3.18
Es Count Ss Ch2
0
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
89.9953
Molecular Sasa
219.051
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.23481
Shadow Ylength
5.57733
Shadow Zlength
3.40004
Admet Bbb Level
3
Isomeric Smiles
C(=O)(C(=O)O)O
Molecular Savol
196.484
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.01574
Admet Solubility
0.714
Canonical Smiles
C(=O)(C(=O)O)O
Herb Alias Names
oxalic acidethanedioic acid144-62-7AktisalAquisalOxiric acidOxaalzuurOxalsaeureKyselina stavelovaAcide oxalique
Minimized Energy
-0.1
Molecular Weight
90.000
Molecular Volume
58.3
Molecular Weight
90.0349
Num Macro Chains
0
Molecular Formula
C2H2O4
Molecular Formula
C2H2O4
Molecular Formula
C2H2O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
1
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.553
Admet Ext Hepatotoxic
-3.11062
Admet Unknown Alog P98
0
Molecular Surface Area
90.67
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
0.645
Admet Ext Ppb Applicability#Md
10.3362
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.4161
Admet Ext Ppb Applicability#Mdpvalue
0.802318
Molecular Fractional Polar Surface Area
0.822
Admet Ext Hepatotoxic Applicability#Md
7.07335
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.993956
Quantitative Estimate Of Drug Likeness（Qed）
0.380