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: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12229
- Core Entity Id
- 16760
- Source Entity Count
- 1
- Preferred Name
- Benzyl benzoic acid
- Name En
- Pubchem Id
- 11924
- Smiles Canonical
- O=C(O)c1ccccc1Cc1ccccc1
- Molecular Formula
- C14H12O2
- Molecular Weight
- 212.2480
- Inchikey
- FESDHLLVLYZNFY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
- Isomeric Smiles
- C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9756
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8490
- Polar Surface Area
- 37.2900
- Molecular Volume
- 166.0100
- Alogp
- 3.4340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl benzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl benzoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl benzoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benzyl benzoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
祁州一支蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QI ZHOU YI ZHI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Horseweed FIeabane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(PHENYLMETHYL)BENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(PHENYLMETHYL)BENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Benzylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Benzylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
612-35-1
Role
alias
Source
HERB_v2
Preferred
No
Name
612-35-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1879588
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1879588
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002484
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002484
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-74872
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-74872
Role
alias
Source
itcmdb_public
Preferred
No
Name
XGQ9B53P0K
Role
alias
Source
itcmdb_public
Preferred
No
Name
XGQ9B53P0K
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Phenyl-o-toluic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Phenyl-o-toluic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Benzylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Benzylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
祁州一支蒿QI ZHOU YI ZHI HAOHorseweed FIeabane2-(PHENYLMETHYL)BENZOIC ACID2-Benzylbenzoic acid612-35-1CHEMBL1879588MFCD00002484NSC-74872XGQ9B53P0Kalpha-Phenyl-o-toluic acido-Benzylbenzoic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017854HBIN037649
Npass
NPC255676
Tcmid
228125191
Pub Chem
11924
Tcmbank
TCMBANKIN016165TCMBANKIN058335
Etcm Ingredient
Benzyl benzoic acid
Itcmdb Generated
ITX-INGREDIENT-24AEC535A34EITX-INGREDIENT-9C44BABC1F62
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.77439
Jx
2.28661
Jy
2.32401
Bic
0.6051
Cic
1.2256
Phi
3.12675
Sic
0.69359
Log D
1.961
Sc 0
16
Sc 1
17
Sc 2
22
Alog P
3.434
Chi 0
11.3805
Chi 1
7.77085
Chi 2
6.69214
In Ch I
InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
Mol Wt
212.248
Pmi X
99.2425
Energy
34.5
Sc 3 C
4
Sc 3 P
27
Smiles
c1([H])c([H])c(C([H])([H])c2c(C(O[H])=O)c([H])c([H])c([H])c2[H])c([H])c([H])c1[H]
Zagreb
78
Chi 3 C
0.8402
Chi 3 P
5.185
Chi V 0
8.75872
Chi V 1
5.12287
Chi V 2
3.62467
Kappa 1
12.4567
Kappa 2
6.07438
Kappa 3
3.49519
Mol Log P
2.975600000000001
Sc 3 Ch
0
Alog P Mr
62.553
Chi 3 Ch
0
Dipole X
-1.65384
Dipole Y
4.04703
Dipole Z
0.00044
Iac Mean
1.29583
In Ch Ikey
FESDHLLVLYZNFY-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
祁州一支蒿
Admet Bbb
0.304
Chi V 3 C
0.33772
Chi V 3 P
2.48517
Es Sum D O
11.011
Es Sum T N
0
E Adj Equ
177.862
E Adj Mag
240.215
Hba Count
1
Hbd Count
0
Iac Total
36.2834
Jurs Rasa
0.77329
Jurs Rncg
0.27372
Jurs Rncs
12.7287
Jurs Rpcg
0.85232
Jurs Rpcs
8.23439
Jurs Rpsa
0.2267
Jurs Sasa
399.919
Jurs Tasa
309.256
Jurs Tpsa
90.6635
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.5609
Shadow Xz
32.9862
Shadow Yz
22.5326
Shadow Nu
3.48567
Tcm Name2
QI ZHOU YI ZHI HAO
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/854.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.37191
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
9.043
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5832
Kappa 2 Am
4.7271
Kappa 3 Am
2.56598
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
16.973
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.35
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.869
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
-334.02
Jurs Dpsa 3
43.4173
Jurs Fnsa 1
0.9176
Jurs Fnsa 2
-1.09907
Jurs Fnsa 3
-0.10086
Jurs Fpsa 1
0.08239
Jurs Fpsa 2
0.02806
Jurs Fpsa 3
0.00771
Jurs Pnsa 1
366.97
Jurs Pnsa 2
-439.539
Jurs Pnsa 3
-40.3331
Jurs Ppsa 1
32.9498
Jurs Ppsa 3
3.08421
Jurs Wnsa 1
146.758
Jurs Wnsa 2
-175.78
Jurs Wnsa 3
-16.13
Jurs Wpsa 1
13.1773
Jurs Wpsa 3
1.23343
Num Pi Bonds
0
Tcm Name En
Horseweed FIeabane
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
0.656
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
3.434
Admet Ext Ppb
3.65045
Drug Likeness
0.849
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
3.00765
Shadow Xyfrac
0.65238
Shadow Xzfrac
0.81851
Shadow Yzfrac
0.79365
Strain Energy
29.66
Es Count Ss Ch2
1
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
212.084
Molecular Sasa
406.059
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8521
Shadow Ylength
8.34974
Shadow Zlength
3.40023
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
Molecular Savol
360.199
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.303008
Admet Solubility
-3.592
Canonical Smiles
C1=CC=C(C=C1)CC2=CC=CC=C2C(=O)O
Herb Alias Names
2-Benzylbenzoic acid612-35-1o-Benzylbenzoic acidalpha-Phenyl-o-toluic acid2-(PHENYLMETHYL)BENZOIC ACIDMFCD00002484XGQ9B53P0KCHEMBL1879588NSC-748722-BenzYl-Benzoic Acid
Minimized Energy
4.84
Molecular Weight
212.080
Molecular Volume
166.01
Molecular Weight
212.244
Num Macro Chains
0
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Molecular Formula
C14H12O2
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.994
Admet Ext Hepatotoxic
-2.23519
Admet Unknown Alog P98
0
Molecular Surface Area
218.65
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
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
8.15297
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.514
Admet Ext Ppb Applicability#Mdpvalue
0.999966
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
7.73257
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.581422
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.942225
Quantitative Estimate Of Drug Likeness（Qed）
0.849