Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Trial: 2Herb: 12Ingredient: 1Meta-analysis: 1Target: 12Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25515
- Core Entity Id
- 31554
- Source Entity Count
- 1
- Preferred Name
- Malic acid
- Name En
- Pubchem Id
- 525
- Smiles Canonical
- CCCCCCCCC1=C(C1)CCCCCCC(=O)O
- Molecular Formula
- C4H6O5
- Molecular Weight
- 134.0870
- Inchikey
- BJEPYKJPYRNKOW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
- Isomeric Smiles
- C(C(C(=O)O)O)C(=O)O
- Cas Id
- Ob Score
- 30.9885
- Mol Logp
- -1.0934
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4550
- Polar Surface Area
- 94.8300
- Molecular Volume
- 98.7800
- Alogp
- -1.0120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
malic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参;多足蕨;枸橼;山茱萸;宽叶香蒲 B;百部;异株荨麻;木贼麻黄;野山楂;乌梅;大枣;虎杖叶;醋柳果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
REN SHEN;DUO ZU JUE;JU YUAN;SHAN ZHU YU;KUAN YE XIANG PU;BAI BU;YI ZHU QIAN MA;MU ZEI MA HUANG;YE SHAN ZHA;WU MEI;DA ZAO;HU ZHANG YE;CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ginseng;Common Polypody;Medicinal Citron ;Asiatic Cornelian Cherry;Broadleaf Cattail Pollen;Tuber Stemona;Dioecious NettIe;Mongolian Ephedra;Nippon Hawthorn ;Japanese Apricot;Chinese Date;Japanese Fleeceflower Leaf;Seabuckthorn Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Hydroxybutanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybutanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxysuccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxysuccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
617-48-1
Role
alias
Source
HERB_v2
Preferred
No
Name
617-48-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
6915-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
6915-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-malic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-malic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina jablecna
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kyselina jablecna
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxysuccinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxysuccinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
malate
Role
alias
Source
HERB_v2
Preferred
No
Name
malate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Malicacid人参;多足蕨;枸橼;山茱萸;宽叶香蒲 B;百部;异株荨麻;木贼麻黄;野山楂;乌梅;大枣;虎杖叶;醋柳果REN SHEN;DUO ZU JUE;JU YUAN;SHAN ZHU YU;KUAN YE XIANG PU;BAI BU;YI ZHU QIAN MA;MU ZEI MA HUANG;YE SHAN ZHA;WU MEI;DA ZAO;HU ZHANG YE;CU LIU GUOGinseng;Common Polypody;Medicinal Citron ;Asiatic Cornelian Cherry;Broadleaf Cattail Pollen;Tuber Stemona;Dioecious NettIe;Mongolian Ephedra;Nippon Hawthorn ;Japanese Apricot;Chinese Date;Japanese Fleeceflower Leaf;Seabuckthorn Fruit2-Hydroxybutanedioic acid2-Hydroxysuccinic acid617-48-16915-15-7Butanedioic acid, hydroxy-DL-malic acidKyselina jablecnahydroxysuccinic acidmalate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034310
Npass
NPC51260
Tcmid
134122462231490
Sym Map
SMIT02214SMIT02684SMIT16414
Tcm Id
2817
Pub Chem
525
Tcmbank
TCMBANKIN053813TCMBANKIN060973
Etcm Ingredient
Malic acid
Itcmdb Generated
ITX-INGREDIENT-41D0B907DD93ITX-INGREDIENT-7BA5DFDD5A9FITX-INGREDIENT-C242E2295298
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
3.37915
Jy
3.71502
Bic
0.82045
Cic
0.44444
Phi
3.00113
Sic
0.85979
Log D
-3.895
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
-1.012
Chi 0
7.43915
Chi 1
4.03658
Chi 2
3.85084
In Ch I
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
Mol Wt
134.087
Pmi X
21.1453
Energy
3.64
Sc 3 C
3
Sc 3 P
8
Smiles
CCCCCCCCC1=C(C1)CCCCCCC(=O)OO([H])C(=O)[C@@]([H])(C([H])([H])C(O[H])=O)O[H]
Zagreb
36
Chi 3 C
0.97728
Chi 3 P
1.98126
Chi V 0
4.44259
Chi V 1
2.16413
Chi V 2
1.45189
Kappa 1
9
Kappa 2
3.92
Kappa 3
4.5
Mol Log P
-1.0934
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
24.875
Chi 3 Ch
0
Dipole X
-0.14128
Dipole Y
-1.70237
Dipole Z
-1.09251
Iac Mean
1.56559
In Ch Ikey
BJEPYKJPYRNKOW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.98846
Suppress
01
Tcm Name
人参;多足蕨;枸橼;山茱萸;宽叶香蒲 B;百部;异株荨麻;木贼麻黄;野山楂;乌梅;大枣;虎杖叶;醋柳果
Chi V 3 C
0.20854
Chi V 3 P
0.65302
Es Sum D O
19.412
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
1
Iac Total
23.4839
Jurs Rasa
0.12508
Jurs Rncg
0.24276
Jurs Rncs
8.53159
Jurs Rpcg
0.37524
Jurs Rpcs
2.90017
Jurs Rpsa
0.87491
Jurs Sasa
270.316
Jurs Tasa
33.8137
Jurs Tpsa
236.502
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
36.0574
Shadow Xz
26.4588
Shadow Yz
17.1618
Shadow Nu
2.23972
Tcm Name2
REN SHEN;DUO ZU JUE;JU YUAN;SHAN ZHU YU;KUAN YE XIANG PU;BAI BU;YI ZHU QIAN MA;MU ZEI MA HUANG;YE SHAN ZHA;WU MEI;DA ZAO;HU ZHANG YE;CU LIU GUO
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5147.mol2
Reference
2, 660, 5508
Chi V 3 Ch
0
Dipole Mag
2.0277
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
24.143
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.22
Kappa 2 Am
3.28591
Kappa 3 Am
3.77401
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
-2.845
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
-169.841
Jurs Dpsa 3
76.9606
Jurs Fnsa 1
0.81415
Jurs Fnsa 2
-1.28134
Jurs Fnsa 3
-0.25623
Jurs Fpsa 1
0.18584
Jurs Fpsa 2
0.14253
Jurs Fpsa 3
0.02848
Jurs Pnsa 1
220.078
Jurs Pnsa 2
-346.365
Jurs Pnsa 3
-69.2607
Jurs Ppsa 1
50.2375
Jurs Ppsa 3
7.69988
Jurs Wnsa 1
59.4906
Jurs Wnsa 2
-93.6278
Jurs Wnsa 3
-18.7222
Jurs Wpsa 1
13.58
Jurs Wpsa 3
2.0814
Num Pi Bonds
0
Tcm Name En
Ginseng;Common Polypody;Medicinal Citron ;Asiatic Cornelian Cherry;Broadleaf Cattail Pollen;Tuber Stemona;Dioecious NettIe;Mongolian Ephedra;Nippon Hawthorn ;Japanese Apricot;Chinese Date;Japanese Fleeceflower Leaf;Seabuckthorn Fruit
Admet Psa 2 D
97.048
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.79
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
-1.012
Admet Ext Ppb
-5.07035
Drug Likeness
0.455
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.7447
Shadow Xyfrac
0.65708
Shadow Xzfrac
0.71325
Shadow Yzfrac
0.70046
Strain Energy
3.76
Es Count Ss Ch2
1
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
134.022
Molecular Sasa
273.838
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.1151
Shadow Ylength
6.02021
Shadow Zlength
4.06973
Admet Bbb Level
4
Isomeric Smiles
C(C(C(=O)O)O)C(=O)O
Molecular Savol
242.776
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.70607
Admet Solubility
1.284
Canonical Smiles
C(C(C(=O)O)O)C(=O)O
Herb Alias Names
DL-malic acid6915-15-72-Hydroxybutanedioic acid617-48-12-Hydroxysuccinic acidmalateButanedioic acid, hydroxy-hydroxysuccinic acidKyselina jablecna
Minimized Energy
-0.12
Molecular Weight
134.020
Molecular Volume
98.78
Molecular Weight
134.087280.4 g/mol
Molecule Formula
C18H32O2|C4H6O5
Num Macro Chains
0
Molecular Formula
C4H6O5
Molecular Formula
C18H32O2C4H6O5
Molecular Formula
C4H6O5
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2214.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
176.834
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.359
Admet Ext Hepatotoxic
-7.8334
Admet Unknown Alog P98
0
Molecular Surface Area
136.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
94.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.645
Admet Ext Ppb Applicability#Md
10.2206
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1564
Admet Ext Ppb Applicability#Mdpvalue
0.842953
Molecular Fractional Polar Surface Area
0.693
Admet Ext Hepatotoxic Applicability#Md
7.11908
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000018
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99272
Quantitative Estimate Of Drug Likeness（Qed）
0.317