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
Herb: 10Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11493
- Core Entity Id
- 15942
- Source Entity Count
- 1
- Preferred Name
- Leva
- Name En
- Pubchem Id
- 11579
- Smiles Canonical
- CC(=O)CCC(=O)O
- Molecular Formula
- C5H8O3
- Molecular Weight
- 116.1160
- Inchikey
- JOOXCMJARBKPKM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
- Isomeric Smiles
- CC(=O)CCC(=O)O
- Cas Id
- 123-76-2
- Ob Score
- 21.6500
- Mol Logp
- 0.4402
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5820
- Polar Surface Area
- 54.3700
- Molecular Volume
- 96.7200
- Alogp
- -0.2590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leva
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
LEVA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Leva
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leva
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leva
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Levulinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Levulinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Levulinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BIack Soyabean Spermoderm
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.beta.-Acetylpropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
123-76-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
123-76-2
Role
alias
Source
HERB_v2
Preferred
No
Name
123-76-2
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetylpropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Acetylpropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetylpropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Acetylpropionsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
3-Ketobutane-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-03-00-01560 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Ketovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Ketovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Ketovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxopentansaeure
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03377
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS017682
Role
alias
Source
TCMBank
Preferred
No
Name
Acetopropionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum laevulinicum
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0506796
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:45630
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 204-649-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2627
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8
Role
alias
Source
TCMBank
Preferred
No
Name
LEVULINIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
LEVULINIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01060006
Role
alias
Source
TCMBank
Preferred
No
Name
Laevulic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Laevulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Laevulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laevulinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Laevulinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Levulic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levulic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Levulic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Levulinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Levulinsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
NSC3716
Role
alias
Source
TCMBank
Preferred
No
Name
PENTANOIC ACID,4-OXO MFC5 H8 O3
Role
alias
Source
TCMBank
Preferred
No
Name
Pentanoic acid, 4-oxo
Role
alias
Source
TCMBank
Preferred
No
Name
Pentanoic acid, 4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanoic acid, 4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propionic acid, 3-acetyl-
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213942
Role
alias
Source
TCMBank
Preferred
No
Name
Usaf cz-1
Role
alias
Source
TCMBank
Preferred
No
Name
VALERIC ACID, 4-OXO-(LEVULINIC ACID)
Role
alias
Source
TCMBank
Preferred
No
Name
Valeric acid, 4-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV2V1
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Ketovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Ketovaleric acid
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Ketovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Levulinic acidBIack Soyabean Spermoderm.beta.-Acetylpropionic acid123-76-23-Acetylpropionic acid3-Acetylpropionsaeure3-Ketobutane-1-carboxylic acid4-03-00-01560 (Beilstein Handbook Reference)4-Ketovaleric acid4-Oxopentanoic acid4-Oxopentansaeure4-Oxovaleric acidAI3-03377AIDS017682Acetopropionic acidAcidum laevulinicumBRN 0506796CHEBI:45630EINECS 204-649-2FEMA No. 2627InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8LMFA01060006Laevulic acidLaevulinic acidLaevulinsaeureLevulic acidLevulinsaeureNSC3716PENTANOIC ACID,4-OXO MFC5 H8 O3Pentanoic acid, 4-oxoPentanoic acid, 4-oxo-Propionic acid, 3-acetyl-ST5213942Usaf cz-1VALERIC ACID, 4-OXO-(LEVULINIC ACID)Valeric acid, 4-oxo-WLN: QV2V1gamma-Ketovaleric acid
Cross References
Trusted external identifiers retained for this final record.
Cas
123-76-2
Herb
HBIN010806HBIN033034HBIN033040
Npass
NPC7814
Tcmid
1272931426
Tcmsp
MOL009727
Sym Map
SMIT10814
Tcm Id
7756
Pub Chem
11579
Tcmbank
TCMBANKIN056350TCMBANKIN058958
Itcmdb Generated
ITX-INGREDIENT-EE3588A60E7D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2
Jx
3.0297
Jy
3.23146
Bic
0.63092
Cic
1
Phi
3.03025
Sic
0.66666
Log D
-1.712
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-0.259
Chi 0
6.56891
Chi 1
3.62589
Chi 2
3.36504
In Ch I
InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
Mol Wt
116.116
Pmi X
13.961
Cas Id
123-76-2
Energy
2.22
Sc 3 C
2
Sc 3 P
5
Smiles
CC(=O)CCC(=O)OO=C(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H]
Zagreb
30
Chi 3 C
0.81649
Chi 3 P
1.32136
Chi V 0
4.67792
Chi V 1
2.33896
Chi V 2
1.59575
Kappa 1
8
Kappa 2
3.9375
Kappa 3
7.19999
Mol Log P
0.4402
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
27.088
Chi 3 Ch
0
Dipole X
-1.37357
Dipole Y
-0.65377
Dipole Z
-0.00009
Iac Mean
1.47721
In Ch Ikey
JOOXCMJARBKPKM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
21.6521.6501046521.650105
Suppress
0
Tcm Name
黑大豆皮
Admet Bbb
-1.111
Chi V 3 C
0.20888
Chi V 3 P
0.69092
Es Sum D O
19.836
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
2
Hbd Count
0
Iac Total
23.6355
Jurs Rasa
0.44989
Jurs Rncg
0.3669
Jurs Rncs
19.7346
Jurs Rpcg
0.58246
Jurs Rpcs
5.76786
Jurs Rpsa
0.5501
Jurs Sasa
270.037
Jurs Tasa
121.488
Jurs Tpsa
148.55
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
35.3745
Shadow Xz
25.6086
Shadow Yz
14.2736
Shadow Nu
2.76409
Tcm Name2
HEI DA DOU PI
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/4862.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.52121
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
8.01
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.3
Kappa 2 Am
3.32082
Kappa 3 Am
6.53255
Num Hdonors
1
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
-0.993
Es Sum S Ch3
1.377
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-142.995
Jurs Dpsa 3
47.0622
Jurs Fnsa 1
0.76476
Jurs Fnsa 2
-0.6915
Jurs Fnsa 3
-0.15648
Jurs Fpsa 1
0.23523
Jurs Fpsa 2
0.10444
Jurs Fpsa 3
0.0178
Jurs Pnsa 1
206.516
Jurs Pnsa 2
-186.73
Jurs Pnsa 3
-42.2551
Jurs Ppsa 1
63.5214
Jurs Ppsa 3
4.80714
Jurs Wnsa 1
55.767
Jurs Wnsa 2
-50.424
Jurs Wnsa 3
-11.4105
Jurs Wpsa 1
17.1532
Jurs Wpsa 3
1.2981
Num Pi Bonds
0
Tcm Name En
BIack Soyabean Spermoderm
Admet Psa 2 D
55.417
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.101
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
3
Num H Donors
1
Admet Alog P98
-0.259
Admet Ext Ppb
-3.27783
Drug Likeness
0.582
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
1
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
8
Rad Of Gyration
2.27477
Shadow Xyfrac
0.65957
Shadow Xzfrac
0.80141
Shadow Yzfrac
0.73563
Strain Energy
2.69
Es Count Ss Ch2
2
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
116.047
Molecular Sasa
278.471
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.39809
Shadow Ylength
5.70672
Shadow Zlength
3.40006
Admet Bbb Level
3
Isomeric Smiles
CC(=O)CCC(=O)O
Molecular Savol
244.288
Molecule Weight
116.13
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.91942
Admet Solubility
0.395
Canonical Smiles
CC(=O)CCC(=O)O
Herb Alias Names
LEVULINIC ACID4-Oxopentanoic acid123-76-2Laevulinic acidPentanoic acid, 4-oxo-4-Oxovaleric acidLevulic acid3-Acetylpropionic acid4-Ketovaleric acidgamma-Ketovaleric acid
Minimized Energy
-0.47
Molecular Volume
96.72
Molecular Weight
116.115116.12 g/mol
Num Macro Chains
0
Molecular Formula
C5H8O3
Molecular Formula
C5H8O3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.534
Admet Ext Hepatotoxic
-4.52485
Admet Unknown Alog P98
0
Molecular Surface Area
136.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.38
Admet Ext Ppb Applicability#Md
7.20112
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.70867
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.399
Admet Ext Hepatotoxic Applicability#Md
8.62007
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.50363
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.64847