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: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2907
- Core Entity Id
- 6420
- Source Entity Count
- 1
- Preferred Name
- 2-valerylbenzoic acid
- Name En
- Pubchem Id
- 5315165
- Smiles Canonical
- CCCCC(=O)C1=CC=CC=C1C(=O)O
- Molecular Formula
- C12H14O3
- Molecular Weight
- 206.2410
- Inchikey
- SWAMOIJQDQZLRX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
- Isomeric Smiles
- CCCCC(=O)C1=CC=CC=C1C(=O)O
- Cas Id
- 64624-87-9
- Ob Score
- 78.2600
- Mol Logp
- 2.7577
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7530
- Polar Surface Area
- 54.3700
- Molecular Volume
- 171.1500
- Alogp
- 2.7780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Valerylbenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-valerylbenzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-valerylbenzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-pentanoylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-pentanoylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-pentanoylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-pentanoylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
550-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
550-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-(1-oxopentyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2-(1-oxopentyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, o-valeryl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, o-valeryl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50415685
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50415685
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ligusticumic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ligusticumic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Valerophenone-O-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Valerophenone-O-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Valerylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Valerylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
valerophenone-o-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N-Valerophenone-O-Carboxylicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-pentanoylbenzoate2-pentanoylbenzoic acid550-37-8Benzoic acid, 2-(1-oxopentyl)-Benzoic acid, o-valeryl-DTXSID50415685Ligusticumic acidn-Valerophenone-O-carboxylic acido-Valerylbenzoic acidvalerophenone-o-carboxylic acid当归Angelica sinensis13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinalN-Valerophenone-O-CarboxylicacidDANG GUIChinese Angelica
Cross References
Trusted external identifiers retained for this final record.
Cas
64624-87-9
Herb
HBIN006852
Npass
NPC11540
Tcmid
2230632190
Tcmsp
MOL008265
Sym Map
SMIT09577SMIT18149
Pub Chem
5315165
Tcmbank
TCMBANKIN005869TCMBANKIN051838
Etcm Ingredient
n-Valerophenone-O-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-6A9B32636716ITX-INGREDIENT-0591E5E9B5F4ITX-INGREDIENT-F049862CFC08
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37355
Jx
2.85575
Jy
2.94485
Bic
0.78056
Cic
0.53333
Phi
4.1839
Sic
0.86348
Log D
1.307
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
2.778
Chi 0
11.2591
Chi 1
7.1639
Chi 2
5.97569
In Ch I
InChI=1S/C12H14O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
Mol Wt
206.241
Pmi X
81.4762
Cas Id
64624-87-9
Energy
35.32
Sc 3 C
4
Sc 3 P
23
Smiles
C(O[H])(=O)c1c([H])c([H])c([H])c([H])c1C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
68
37 Flag
37
Chi 3 C
0.8412
Chi 3 P
4.47508
Chi V 0
8.69443
Chi V 1
5.01986
Chi V 2
3.37746
C Count
12
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.81096
Mol Log P
2.757700000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.048
Chi 3 Ch
0
Dipole X
-0.36707
Dipole Y
-1.50496
Dipole Z
0.00024
Iac Mean
1.37255
In Ch Ikey
SWAMOIJQDQZLRX-UHFFFAOYSA-N
Is Chiral
0
Ob Score
78.2678.26002819
Suppress
0
Tcm Name
当归
Admet Bbb
-0.172
Chi V 3 C
0.26214
Chi V 3 P
2.21527
Es Sum D O
22.513
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.69464
Jurs Rncg
0.25777
Jurs Rncs
11.7109
Jurs Rpcg
0.52562
Jurs Rpcs
4.9511
Jurs Rpsa
0.30535
Jurs Sasa
385.946
Jurs Tasa
268.094
Jurs Tpsa
117.851
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
62.8628
Shadow Xz
35.4489
Shadow Yz
22.3854
Shadow Nu
3.70914
Tcm Name2
DANG GUI
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/valerophenone-o-carboxylic acid.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.54906
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
8.887
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.594
Kappa 2 Am
5.41303
Kappa 3 Am
2.99192
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.341
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.414
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.134
Es Sum S Ch3
1.996
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-306.725
Jurs Dpsa 3
50.9066
Jurs Fnsa 1
0.89736
Jurs Fnsa 2
-1.14129
Jurs Fnsa 3
-0.11998
Jurs Fpsa 1
0.10263
Jurs Fpsa 2
0.05677
Jurs Fpsa 3
0.01192
Jurs Pnsa 1
346.335
Jurs Pnsa 2
-440.475
Jurs Pnsa 3
-46.3051
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
4.60156
Jurs Wnsa 1
133.667
Jurs Wnsa 2
-169.999
Jurs Wnsa 3
-17.8712
Jurs Wpsa 1
15.2874
Jurs Wpsa 3
1.77595
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
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
2.147
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
2.778
Admet Ext Ppb
2.76805
Drug Likeness
0.753
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
14
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.51021
Shadow Xyfrac
0.59486
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.78571
Strain Energy
25.68
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
206.094
Molecular Sasa
401.87
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6138
Shadow Ylength
8.37776
Shadow Zlength
3.40073
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CCCCC(=O)C1=CC=CC=C1C(=O)O
Molecular Savol
352.967
Molecule Weight
206.26
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.013005
Admet Solubility
-2.73
Canonical Smiles
CCCCC(=O)C1=CC=CC=C1C(=O)O
Herb Alias Names
2-pentanoylbenzoic acid550-37-8Ligusticumic acido-Valerylbenzoic acidBenzoic acid, o-valeryl-DTXSID50415685Benzoic acid, 2-(1-oxopentyl)-n-Valerophenone-O-carboxylic acid2-pentanoylbenzoate
Minimized Energy
9.64
Molecular Weight
206.090
Molecular Volume
171.15
Molecular Weight
206.238
Num Macro Chains
0
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Molecular Formula
C12H14O3
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.026
Admet Ext Hepatotoxic
-2.80925
Admet Unknown Alog P98
0
Molecular Surface Area
225.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
10.8211
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.86927
Admet Ext Ppb Applicability#Mdpvalue
0.580081
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
10.9356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.14083
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00759
Quantitative Estimate Of Drug Likeness（Qed）
0.753