Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32369
- Core Entity Id
- 39170
- Source Entity Count
- 1
- Preferred Name
- Salicylaldehyde
- Name En
- Pubchem Id
- 6998
- Smiles Canonical
- C1=CC=C(C(=C1)C=O)O
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.1230
- Inchikey
- SMQUZDBALVYZAC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
- Isomeric Smiles
- C1=CC=C(C(=C1)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2047
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5680
- Polar Surface Area
- 37.2900
- Molecular Volume
- 91.5800
- Alogp
- 1.3470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Salicylaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Salicylaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Salicylaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Formylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Formylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
90-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicyladehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicyladehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylal
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicylal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicylic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicylic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Formylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Formylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-benzaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
NK
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nk
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
03273_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-HYDROXY-BENZALDEHYDE
Role
alias
Source
TCMBank
Preferred
No
Name
27761-48-4
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00176 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
84160_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02174
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-017916
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0471388
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, o-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C06202
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7451
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16008
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-961-0
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3004
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 721
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 49178
Role
alias
Source
TCMBank
Preferred
No
Name
NSC187662
Role
alias
Source
TCMBank
Preferred
No
Name
S356_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213374
Role
alias
Source
TCMBank
Preferred
No
Name
Salicylaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
Salizylaldehyd
Role
alias
Source
TCMBank
Preferred
No
Name
W300403_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: VHR BQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00896073
Role
alias
Source
TCMBank
Preferred
No
Name
c0337
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茶叶CHA YECommon Tea2-Formylphenol2-Hydroxybenzaldehyde90-02-8Benzaldehyde, 2-hydroxy-SalicyladehydeSalicylalSalicylic aldehydeo-Formylphenolo-Hydroxybenzaldehyde2-Hydroxy-benzaldehyde川芎CHUAN XIONG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalNK03273_FLUKA27761-48-44-08-00-00176 (Beilstein Handbook Reference)84160_FLUKAAI3-02174AIDS-017916BRN 0471388Benzaldehyde, o-hydroxy-C06202CCRIS 7451CHEBI:16008EINECS 201-961-0FEMA No. 3004HSDB 721InChI=1/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9NSC 49178NSC187662S356_ALDRICHST5213374SalicylaldehydSalizylaldehydW300403_ALDRICHWLN: VHR BQZINC00896073c0337
Cross References
Trusted external identifiers retained for this final record.
Cas
90-02-8
Herb
HBIN042848HBIN029698HBIN037053
Npass
NPC303264
Tcmid
1917032604
Tcmsp
MOL010564
Sym Map
SMIT11593
Pub Chem
6998
Tcmbank
TCMBANKIN001319TCMBANKIN021628TCMBANKIN058281
Etcm Ingredient
2-Hydroxy-benzaldehyde
Itcmdb Generated
ITX-INGREDIENT-4B2778FB1BF1ITX-INGREDIENT-0E5D2E7FAC6DITX-INGREDIENT-646E1427E9FD
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72548
Jx
3.07581
Jy
3.17151
Bic
0.73652
Cic
0.44444
Phi
1.60471
Sic
0.85979
Log D
1.326
Sc 0
9
Sc 1
9
Sc 2
11
Type
Other ingredients
Alog P
1.347
Chi 0
6.69023
Chi 1
4.34253
Chi 2
3.43006
In Ch I
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H
Mol Wt
122.123
Pmi X
28.9443
Energy
14.26
Sc 3 C
2
Sc 3 P
13
Smiles
C([H])(=O)c1c([H])c([H])c([H])c([H])c1O[H]
Zagreb
40
37 Flag
37
Chi 3 C
0.40236
Chi 3 P
2.81349
Chi V 0
4.74221
Chi V 1
2.57533
Chi V 2
1.67666
C Count
7
Kappa 1
7.11111
Kappa 2
3.23966
Kappa 3
1.70414
Mol Log P
1.2047
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
34.343
Chi 3 Ch
0
Dipole X
0.67996
Dipole Y
-0.38924
Dipole Z
-0.00023
Iac Mean
1.42947
In Ch Ikey
SMQUZDBALVYZAC-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茶叶
Admet Bbb
-0.341
Chi V 3 C
0.14788
Chi V 3 P
1.06372
Es Sum D O
10.067
Es Sum T N
0
E Adj Equ
68.3444
E Adj Mag
98.1075
Hba Count
1
Hbd Count
1
Iac Total
21.4421
Jurs Rasa
0.64185
Jurs Rncg
0.41914
Jurs Rncs
19.6704
Jurs Rpcg
0.54699
Jurs Rpcs
16.382
Jurs Rpsa
0.35814
Jurs Sasa
265.663
Jurs Tasa
170.518
Jurs Tpsa
95.1458
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.8835
Shadow Xz
22.0008
Shadow Yz
18.9349
Shadow Nu
2.414
Tcm Name2
CHA YE
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2007_3d_all/19185.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.78348
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
8.879
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.97738
Kappa 2 Am
2.41618
Kappa 3 Am
1.14745
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
6.4
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.365
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.62
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
-181.129
Jurs Dpsa 3
43.1625
Jurs Fnsa 1
0.84089
Jurs Fnsa 2
-0.7226
Jurs Fnsa 3
-0.14231
Jurs Fpsa 1
0.1591
Jurs Fpsa 2
0.04426
Jurs Fpsa 3
0.02016
Jurs Pnsa 1
223.396
Jurs Pnsa 2
-191.967
Jurs Pnsa 3
-37.8058
Jurs Ppsa 1
42.2671
Jurs Ppsa 3
5.35661
Jurs Wnsa 1
59.3482
Jurs Wnsa 2
-50.9985
Jurs Wnsa 3
-10.0436
Jurs Wpsa 1
11.2288
Jurs Wpsa 3
1.42305
Num Pi Bonds
0
Tcm Name En
Common Tea
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
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
1.347
Admet Ext Ppb
-1.9057
Drug Likeness
0.568
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
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
2
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.57762
Shadow Xyfrac
0.62033
Shadow Xzfrac
0.78835
Shadow Yzfrac
0.76876
Strain Energy
15.05
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
122.037
Molecular Sasa
284.912
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.20779
Shadow Ylength
7.24402
Shadow Zlength
3.40006
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C(=C1)C=O)O
Molecular Savol
254.399
Molecule Weight
122.13
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.48051
Admet Solubility
-1.292
Canonical Smiles
C1=CC=C(C(=C1)C=O)O
Herb Alias Names
2-Hydroxybenzaldehyde90-02-8o-Hydroxybenzaldehydeo-FormylphenolSalicylal2-FormylphenolSalicylic aldehydeBenzaldehyde, 2-hydroxy-Salicyladehyde
Minimized Energy
-0.79
Molecular Weight
122.040
Molecular Volume
91.58
Molecular Weight
122.121
Num Macro Chains
0
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
Molecular Formula
C7H6O2
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.143
Admet Ext Hepatotoxic
-3.28231
Admet Unknown Alog P98
0
Molecular Surface Area
128.45
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
0.277
Admet Ext Ppb Applicability#Md
10.1271
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.2184
Admet Ext Ppb Applicability#Mdpvalue
0.871646
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
8.48583
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.084226
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.711227
Quantitative Estimate Of Drug Likeness（Qed）
0.568