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: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12142
- Core Entity Id
- 16666
- Source Entity Count
- 1
- Preferred Name
- Benzaldehyde
- Name En
- Pubchem Id
- 240
- Smiles Canonical
- O=Cc1ccccc1
- Molecular Formula
- C7H6O
- Molecular Weight
- 106.1240
- Inchikey
- HUMNYLRZRPPJDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
- Isomeric Smiles
- C1=CC=C(C=C1)C=O
- Cas Id
- 100-52-7
- Ob Score
- Mol Logp
- 1.4991
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4960
- Polar Surface Area
- 17.0700
- Molecular Volume
- 82.6600
- Alogp
- 1.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clove Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
100-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
100-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde FFC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde FFC
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarbonal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenecarbonal
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenecarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethylal
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethylal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethanal
Role
alias
Source
HERB_v2
Preferred
No
Name
桂枝;川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cinnamomum cassia;CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
09143_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
12010_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
418099_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
A804633
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-09931
Role
alias
Source
TCMBank
Preferred
No
Name
Ald3-H_000012
Role
alias
Source
TCMBank
Preferred
No
Name
Ald3.1-H_000160
Role
alias
Source
TCMBank
Preferred
No
Name
Ald3.1-H_000479
Role
alias
Source
TCMBank
Preferred
No
Name
Ald3.1-H_000798
Role
alias
Source
TCMBank
Preferred
No
Name
Almond Artificial Essential Oil
Role
alias
Source
TCMBank
Preferred
No
Name
Artificial Almond Oil
Role
alias
Source
TCMBank
Preferred
No
Name
Artificial Bitter Almond Oil
Role
alias
Source
TCMBank
Preferred
No
Name
Artificial essential oil of almond
Role
alias
Source
TCMBank
Preferred
No
Name
B1334_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
Benzadehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde (NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde [UN1990] [Class 9]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene methylal
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoyl hydride
Role
alias
Source
TCMBank
Preferred
No
Name
Bitter almond oil, synthetic
Role
alias
Source
TCMBank
Preferred
No
Name
C00261
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2376
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17169
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 076
Role
alias
Source
TCMBank
Preferred
No
Name
D02314
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 202-860-4
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 008601
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2127
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 388
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Role
alias
Source
TCMBank
Preferred
No
Name
LS-27
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091819-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI-C56133
Role
alias
Source
TCMBank
Preferred
No
Name
NSC7917
Role
alias
Source
TCMBank
Preferred
No
Name
Oil of Bitter Almond
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL896024
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213372
Role
alias
Source
TCMBank
Preferred
No
Name
Synthetic oil of bitter almond
Role
alias
Source
TCMBank
Preferred
No
Name
UN1990
Role
alias
Source
TCMBank
Preferred
No
Name
W212709_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W212717_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR
Role
alias
Source
TCMBank
Preferred
No
Name
benzanoaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
c0279
Role
alias
Source
TCMBank
Preferred
No
Name
ghl.PD_Mitscher_leg0.170
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio814-comp15
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丁香DING XIANGClove Tree100-52-7Benzaldehyde FFCBenzene carbaldehydeBenzene carboxaldehydeBenzenecarbonalBenzenecarboxaldehydeBenzenemethylalBenzoic aldehydePhenylmethanal桂枝;川芎Cinnamomum cassia;CHUAN XIONG1.解表药(28-28);8.活血化瘀药(33-33)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing09143_FLUKA12010_FLUKA418099_ALDRICHA804633AI3-09931Ald3-H_000012Ald3.1-H_000160Ald3.1-H_000479Ald3.1-H_000798Almond Artificial Essential OilArtificial Almond OilArtificial Bitter Almond OilArtificial essential oil of almondB1334_ALDRICHBenzadehydeBenzaldehyde (NF)Benzaldehyde (natural)Benzaldehyde [UN1990] [Class 9]Benzaldehyde [USAN]Benzene methylalBenzoyl hydrideBitter almond oil, syntheticC00261CCRIS 2376CHEBI:17169Caswell No. 076D02314EINECS 202-860-4EPA Pesticide Chemical Code 008601FEMA No. 2127HSDB 388InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6LS-27NCGC00091819-01NCI-C56133NSC7917Oil of Bitter AlmondSCHEMBL896024ST5213372Synthetic oil of bitter almondUN1990W212709_ALDRICHW212717_ALDRICHWLN: VHRbenzanoaldehydec0279ghl.PD_Mitscher_leg0.170nchembio814-comp15
Cross References
Trusted external identifiers retained for this final record.
Cas
100-52-7
Hit
C1162
Herb
HBIN017734HBIN017797HBIN048368
Npass
NPC78500
Tcmid
222232897
Tcmsp
MOL000708
Sym Map
SMIT01291SMIT03249
Tcm Id
6390
Pub Chem
240
Tcmbank
TCMBANKIN054591TCMBANKIN055273TCMBANKIN058314
Etcm Ingredient
Benzaldehyde
Itcmdb Generated
ITX-INGREDIENT-6B1458EC6488ITX-INGREDIENT-BD9503F0CB80ITX-INGREDIENT-C90F14331851
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.15563
Jx
2.95596
Jy
3.00248
Bic
0.6013
Cic
0.84436
Phi
1.42396
Sic
0.71854
Log D
1.589
Sc 0
8
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
1.589
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Mol Wt
106.124
Pmi X
12.7168
Cas Id
100-52-7
Energy
14.03
Sc 3 C
1
Sc 3 P
10
Smiles
c1([H])c([H])c([H])c([H])c([H])c1C([H])=O
Zagreb
34
37 Flag
37
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
4.37234
Chi V 1
2.43506
Chi V 2
1.52853
C Count
7
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
1.4991
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
32.649
Chi 3 Ch
0
Dipole X
0.12824
Dipole Y
1.55972
Dipole Z
0.00077
Iac Mean
1.29583
In Ch Ikey
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
丁香
Admet Bbb
0.063
Chi V 3 C
0.09622
Chi V 3 P
0.93565
Es Sum D O
10.006
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
18.1417
Jurs Rasa
0.81165
Jurs Rncg
0.50778
Jurs Rncs
24.048
Jurs Rpcg
0.91305
Jurs Rpcs
31.9763
Jurs Rpsa
0.18834
Jurs Sasa
251.448
Jurs Tasa
204.09
Jurs Tpsa
47.3586
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.512
Shadow Xz
22.004
Shadow Yz
15.7875
Shadow Nu
2.41442
Tcm Name2
DING XIANG
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/828.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.56498
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
5.03513
Kappa 2 Am
2.26245
Kappa 3 Am
1.17696
Num Hdonors
0
Num Chains
1
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
9.097
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.729
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.833
Es Sum Dss C
0
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
-170.295
Jurs Dpsa 3
28.9545
Jurs Fnsa 1
0.83862
Jurs Fnsa 2
-0.49194
Jurs Fnsa 3
-0.09401
Jurs Fpsa 1
0.16137
Jurs Fpsa 2
0.02643
Jurs Fpsa 3
0.02114
Jurs Pnsa 1
210.872
Jurs Pnsa 2
-123.695
Jurs Pnsa 3
-23.6377
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
5.31684
Jurs Wnsa 1
53.0234
Jurs Wnsa 2
-31.1029
Jurs Wnsa 3
-5.94365
Jurs Wpsa 1
10.2029
Jurs Wpsa 3
1.33691
Num Pi Bonds
0
Tcm Name En
Clove Tree
Level1 Name
1.解表药(28-28);8.活血化瘀药(33-33)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
17.3
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
1
Num H Donors
0
Admet Alog P98
1.589
Admet Ext Ppb
-1.18685
Drug Likeness
0.496
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
1
Es Count Dss C
0
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
6
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.47493
Shadow Xyfrac
0.67434
Shadow Xzfrac
0.78835
Shadow Yzfrac
0.76702
Strain Energy
14.64
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
106.042
Molecular Sasa
275.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.20909
Shadow Ylength
6.0537
Shadow Zlength
3.40002
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C1=CC=C(C=C1)C=O
Molecular Savol
245.267
Molecule Weight
106.123
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13447
Admet Solubility
-1.933
Canonical Smiles
C1=CC=C(C=C1)C=O
Herb Alias Names
100-52-7Benzoic aldehydePhenylmethanalBenzenecarboxaldehydeBenzenecarbonalBenzenemethylalBenzaldehyde FFCBenzene carbaldehydeBenzene carboxaldehyde
Minimized Energy
-0.61
Molecular Weight
106.040
Molecular Volume
82.66
Molecular Weight
106.122
Molecule Formula
C7H6O
Num Macro Chains
0
Molecular Formula
C7H6O
Molecular Formula
C7H6O
Molecular Formula
C7H6O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.561
Admet Ext Hepatotoxic
-7.8727
Admet Unknown Alog P98
0
Molecular Surface Area
117.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
10.0214
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.74272
Admet Ext Ppb Applicability#Mdpvalue
0.899539
Molecular Fractional Polar Surface Area
0.145
Admet Ext Hepatotoxic Applicability#Md
7.11432
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.167311
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.992858
Quantitative Estimate Of Drug Likeness（Qed）
0.496