Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12144
- Core Entity Id
- 16668
- Source Entity Count
- 1
- Preferred Name
- Wln: zvr
- Name En
- Pubchem Id
- 2331
- Smiles Canonical
- NC(=O)c1ccccc1
- Molecular Formula
- C7H7NO
- Molecular Weight
- 121.1390
- Inchikey
- KXDAEFPNCMNJSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)N
- Cas Id
- Ob Score
- 34.8550
- Mol Logp
- 0.7855
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5860
- Polar Surface Area
- 43.0900
- Molecular Volume
- 92.9500
- Alogp
- 0.8320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Wln: Zvr
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
WLN: ZVR
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wln: Zvr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wln: zvr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wln: zvr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
benzamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
benzamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
135828_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
150762_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
27208-38-4
Role
alias
Source
TCMBank
Preferred
No
Name
399337_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-09-00-00725 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
55-21-0
Role
alias
Source
TCMBank
Preferred
No
Name
55-21-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
55-21-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-01031
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018394
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS003511
Role
alias
Source
TCMBank
Preferred
No
Name
Amid kyseliny benzoove
Role
alias
Source
TCMBank
Preferred
No
Name
Amid kyseliny benzoove
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amid kyseliny benzoove
Role
alias
Source
HERB_v2
Preferred
No
Name
Amid kyseliny benzoove [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID,AMIDE
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0385876
Role
alias
Source
TCMBank
Preferred
No
Name
Benzamide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarboxamide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenecarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoylamide
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09815
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4594
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4594
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4594
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28179
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-227-7
Role
alias
Source
TCMBank
Preferred
No
Name
EU-0100160
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 6360
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-B-2009
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000160
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069472
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00015142-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091355-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 3114
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 3114
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC3114
Role
alias
Source
TCMBank
Preferred
No
Name
Phenyl Carboxyamide
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylcarboxamide
Role
alias
Source
TCMBank
Preferred
No
Name
Phenylcarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylcarboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylcarboxyamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylcarboxyamide
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000059089
Role
alias
Source
TCMBank
Preferred
No
Name
STK069333
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00152996
Role
alias
Source
TCMBank
Preferred
No
Name
c0368
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzamide鱼腥草Houttuynia cordata135828_ALDRICH150762_ALDRICH27208-38-4399337_ALDRICH4-09-00-00725 (Beilstein Handbook Reference)55-21-0AI3-01031AIDS-018394ARONIS003511Amid kyseliny benzooveAmid kyseliny benzoove [Czech]BENZOIC ACID,AMIDEBRN 0385876BenzenecarboxamideBenzoic acid amideBenzoylamideC09815CCRIS 4594CHEBI:28179EINECS 200-227-7EU-0100160HSDB 6360InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9Lopac-B-2009Lopac0_000160MLS000069472NCGC00015142-01NCGC00091355-01NSC 3114NSC3114Phenyl CarboxyamidePhenylcarboxamidePhenylcarboxyamideSMR000059089STK069333ZINC00152996c03682.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
55-21-0
Hit
C1163
Herb
HBIN017737HBIN048371
Npass
NPC146703NPC307851
Tcmid
28317
Tcmsp
MOL010042
Sym Map
SMIT11116SMIT22542
Pub Chem
2331
Tcmbank
TCMBANKIN020692TCMBANKIN058291
Etcm Ingredient
benzamide
Itcmdb Generated
ITX-INGREDIENT-7CCD5470E4C6ITX-INGREDIENT-984B725A740FITX-INGREDIENT-CEE05FD11DF6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.9271
Jy
2.99848
Bic
0.6538
Cic
0.75054
Phi
1.49171
Sic
0.76323
Log D
0.832
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
0.832
Chi 0
6.69023
Chi 1
4.30453
Chi 2
3.6421
In Ch I
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
Mol Wt
121.139
Pmi X
18.1558
Energy
14.04
Sc 3 C
2
Sc 3 P
12
Smiles
C(N([H])[H])(=O)c1c([H])c([H])c([H])c([H])c1[H]C1=CC=C(C=C1)C(=O)N
Zagreb
40
37 Flag
37
Chi 3 C
0.5
Chi 3 P
2.59263
Chi V 0
4.87234
Chi V 1
2.65348
Chi V 2
1.73027
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
2
Mol Log P
0.7855000000000001
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
34.638
Chi 3 Ch
0
Dipole X
0.80321
Dipole Y
0.21536
Dipole Z
-0.00012
Iac Mean
1.54356
In Ch Ikey
KXDAEFPNCMNJSK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.85534.85539434.8553943
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
-0.591
Chi V 3 C
0.14225
Chi V 3 P
1.0583
Es Sum D O
10.423
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
24.697
Jurs Rasa
0.61229
Jurs Rncg
0.36866
Jurs Rncs
18.1428
Jurs Rpcg
0.86724
Jurs Rpcs
8.37851
Jurs Rpsa
0.3877
Jurs Sasa
266.261
Jurs Tasa
163.03
Jurs Tpsa
103.231
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.8033
Shadow Xz
22.1116
Shadow Yz
15.1622
Shadow Nu
2.41809
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/benzamide.mol2
Chi V 3 Ch
0
Dipole Mag
0.83158
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.82003
Kappa 2 Am
2.30676
Kappa 3 Am
1.2877
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.761
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.553
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.38
Es Sum S Ch3
0
Es Sum S Nh2
4.974
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-236.312
Jurs Dpsa 3
39.7197
Jurs Fnsa 1
0.94375
Jurs Fnsa 2
-0.83218
Jurs Fnsa 3
-0.13973
Jurs Fpsa 1
0.05624
Jurs Fpsa 2
0.01558
Jurs Fpsa 3
0.00945
Jurs Pnsa 1
251.287
Jurs Pnsa 2
-221.575
Jurs Pnsa 3
-37.2025
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
2.51721
Jurs Wnsa 1
66.9079
Jurs Wnsa 2
-58.9969
Jurs Wnsa 3
-9.9056
Jurs Wpsa 1
3.98716
Jurs Wpsa 3
0.67023
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
43.84
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
0.832
Admet Ext Ppb
-4.62118
Drug Likeness
0.586
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
1
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
7
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.615
Shadow Xyfrac
0.76587
Shadow Xzfrac
0.791
Shadow Yzfrac
0.76296
Strain Energy
14.81
Es Count Ss Ch2
0
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
121.053
Molecular Sasa
287.785
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.22161
Shadow Ylength
5.84485
Shadow Zlength
3.40003
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)C(=O)N
Molecular Savol
254.537
Molecule Weight
121.15
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.25425
Admet Solubility
-1.119
Canonical Smiles
C1=CC=C(C=C1)C(=O)N
Herb Alias Names
55-21-0BenzoylamideBenzoic acid amideBenzenecarboxamidePhenylcarboxyamidePhenylcarboxamideAmid kyseliny benzooveNSC 3114CCRIS 4594
Minimized Energy
-0.77
Molecular Weight
121.050
Molecular Volume
92.95
Molecular Weight
121.137121.14
Num Macro Chains
0
Molecular Formula
C7H7NO
Molecular Formula
C7H7NO
Molecular Formula
C7H7NO
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
96.022
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.468
Admet Ext Hepatotoxic
-1.09484
Admet Unknown Alog P98
0
Molecular Surface Area
133.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
43.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.333
Admet Ext Ppb Applicability#Md
10.5456
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.65294
Admet Ext Ppb Applicability#Mdpvalue
0.715079
Molecular Fractional Polar Surface Area
0.322
Admet Ext Hepatotoxic Applicability#Md
7.91816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.188179
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.90629
Quantitative Estimate Of Drug Likeness（Qed）
0.586