Relationship Network
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Herb: 12Ingredient: 1Reference: 2Target: 9Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29375
- Core Entity Id
- 35835
- Source Entity Count
- 1
- Preferred Name
- Wln: qv4
- Name En
- Pubchem Id
- 7991
- Smiles Canonical
- CCCCC(=O)O
- Molecular Formula
- C5H10O2
- Molecular Weight
- 102.1330
- Inchikey
- NQPDZGIKBAWPEJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
- Isomeric Smiles
- CCCCC(=O)O
- Cas Id
- 109-52-4
- Ob Score
- 70.7420
- Mol Logp
- 1.2612
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5820
- Polar Surface Area
- 37.2900
- Molecular Volume
- 91.9200
- Alogp
- 1.3740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Wln: Qv4
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pentanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pentanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pentanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valeric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Valeric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Valeric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: Qv4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: qv4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wln: qv4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pentanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Butanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
109-52-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
109-52-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
PENTANOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
PENTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
Propylacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Valerianic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Valerianic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Valeric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Valeric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Valeric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Valeric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
pentoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
桑叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SANG YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Mulberry Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pentanoic AcidValeric Acid1-Butanecarboxylic acid109-52-4Butanecarboxylic acidPropylacetic acidValerianic acidn-Pentanoic acidn-Valeric acidpentoic acid桑叶SANG YEWhite Mulberry Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
109-52-4
Herb
HBIN039166HBIN047714HBIN048351
Npass
NPC174368NPC86083NPC93479
Tcmid
2386224509
Tcmsp
MOL002885
Sym Map
SMIT01920SMIT05053SMIT18637
Tcm Id
9855
Pub Chem
7991
Tcmbank
TCMBANKIN060803TCMBANKIN053623
Drug Bank
DB02406
Itcmdb Generated
ITX-INGREDIENT-5CE06C50D907ITX-INGREDIENT-AB521E9A5884ITX-INGREDIENT-022414299B56
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.71105
Jy
2.8581
Bic
1
Cic
-1e-05
Phi
3.60635
Sic
1
Log D
-0.065
Sc 0
7
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
1.374
Chi 0
5.69867
Chi 1
3.27005
Chi 2
2.53607
In Ch I
InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Mol Wt
102.133
Pmi X
7.59821
Energy
1.23
Sc 3 C
1
Sc 3 P
4
Smiles
CCCCC(=O)O
Zagreb
24
Chi 3 C
0.40824
Chi 3 P
1.13502
Chi V 0
4.47678
Chi V 1
2.48839
Chi V 2
1.49729
Kappa 1
7
Kappa 2
4.16666
Kappa 3
6
Mol Log P
1.2612
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.472
Chi 3 Ch
0
Dipole X
0.38718
Dipole Y
0.4442
Dipole Z
0.0001
Iac Mean
1.33282
In Ch Ikey
NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
70.74270.74243470.74243428
Suppress
0
Tcm Name
桑叶
Admet Bbb
-0.332
Chi V 3 C
0.06454
Chi V 3 P
0.74419
Es Sum D O
9.758
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
22.6579
Jurs Rasa
0.59257
Jurs Rncg
0.43435
Jurs Rncs
23.2699
Jurs Rpcg
0.88516
Jurs Rpcs
8.55162
Jurs Rpsa
0.40742
Jurs Sasa
258.819
Jurs Tasa
153.369
Jurs Tpsa
105.45
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
32.9791
Shadow Xz
25.6493
Shadow Yz
13.2682
Shadow Nu
2.77783
Tcm Name2
SANG YE
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/6705.mol2
Reference
2, 658, 660;2658
Chi V 3 Ch
0
Dipole Mag
0.58926
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
8.044
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.62999
Kappa 2 Am
3.80761
Kappa 3 Am
5.63
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.693
Es Sum S Ch3
1.975
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-180.081
Jurs Dpsa 3
39.8387
Jurs Fnsa 1
0.84789
Jurs Fnsa 2
-0.64761
Jurs Fnsa 3
-0.14045
Jurs Fpsa 1
0.1521
Jurs Fpsa 2
0.04436
Jurs Fpsa 3
0.01348
Jurs Pnsa 1
219.45
Jurs Pnsa 2
-167.613
Jurs Pnsa 3
-36.3496
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
3.48912
Jurs Wnsa 1
56.7978
Jurs Wnsa 2
-43.3815
Jurs Wnsa 3
-9.40796
Jurs Wpsa 1
10.1894
Jurs Wpsa 3
0.90305
Num Pi Bonds
0
Tcm Name En
White Mulberry Leaf
Admet Psa 2 D
38.116
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
2.081
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
2
Num H Donors
1
Admet Alog P98
1.374
Admet Ext Ppb
-1.39358
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
1
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
1
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.22833
Shadow Xyfrac
0.6628
Shadow Xzfrac
0.79861
Shadow Yzfrac
0.74074
Strain Energy
1.59
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
102.068
Molecular Sasa
277.877
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.44546
Shadow Ylength
5.26777
Shadow Zlength
3.4003
Admet Bbb Level
2
Isomeric Smiles
CCCCC(=O)O
Molecular Savol
240.801
Molecule Weight
102.132102.15
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.37764
Admet Solubility
-0.821
Canonical Smiles
CCCCC(=O)O
Herb Alias Names
Valeric acid109-52-4n-Valeric acidn-Pentanoic acidValerianic acid1-Butanecarboxylic acidPropylacetic acidButanecarboxylic acidpentoic acid
Minimized Energy
-0.36
Molecular Volume
91.92
Molecular Weight
102.13 g/mol
Molecule Formula
C5H10O2
Num Macro Chains
0
Molecular Formula
C5H10O2
Molecular Formula
C5H10O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.881
Admet Ext Hepatotoxic
-7.01705
Admet Unknown Alog P98
0
Molecular Surface Area
128.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.284
Admet Ext Ppb Applicability#Md
7.87755
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.52846
Admet Ext Ppb Applicability#Mdpvalue
0.999995
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
6.22025
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.898355
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999926