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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6105
- Core Entity Id
- 9969
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-o-anisaldehyde
- Name En
- Pubchem Id
- 519541
- Smiles Canonical
- COC1=C(C=CC(=C1)O)C=O
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.1490
- Inchikey
- WBIZZNFQJPOKDK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.2133
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6480
- Polar Surface Area
- 46.5300
- Molecular Volume
- 119.3600
- Alogp
- 1.3300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-O-Anisaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-hydroxy-o-anisaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-hydroxy-o-anisaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-o-anisaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18278-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
18278-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-4-hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-4-hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-methoxybenaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2-methoxybenaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 4-hydroxy-2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 4-hydroxy-2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00051964
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00051964
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000760729
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000760729
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL37462
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL37462
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-hydroxy-o-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
p-hydroxy-o-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2-methoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白茅根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO GEN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18278-34-72-methoxy-4-hydroxybenzaldehyde4-Hydroxy-2-methoxybenaldehyde4-Hydroxy-2-methoxybenzaldehydeBenzaldehyde, 4-hydroxy-2-methoxy-MFCD00051964MLS000760729SCHEMBL37462p-hydroxy-o-methoxybenzaldehyde白茅根BAI MAO GEN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010558
Npass
NPC8005
Tcmid
38082
Sym Map
SMIT21511
Pub Chem
519541
Tcmbank
TCMBANKIN002086TCMBANKIN005430
Etcm Ingredient
4-hydroxy-2-methoxybenzaldehyde
Itcmdb Generated
ITX-INGREDIENT-3DBF61CD552BITX-INGREDIENT-450511CD8AD7ITX-INGREDIENT-AA63C8E5ACE2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
3.03826
Jy
3.19464
Bic
0.83893
Cic
0.18181
Phi
2.35542
Sic
0.94744
Log D
1.263
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
1.33
Chi 0
8.26758
Chi 1
5.27438
Chi 2
4.25487
In Ch I
InChI=1S/C8H8O3/c1-11-8-4-7(10)3-2-6(8)5-9/h2-5,10H,1H3
Mol Wt
152.149
Pmi X
51.8396
Energy
14.45
Sc 3 C
3
Sc 3 P
17
Smiles
COC1=C(C=CC(=C1)O)C=O
Zagreb
50
37 Flag
37
Chi 3 C
0.622
Chi 3 P
3.45079
Chi V 0
6.07311
Chi V 1
3.09839
Chi V 2
2.0441
C Count
8
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
1.2133
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
40.806
Chi 3 Ch
0
Dipole X
1.98505
Dipole Y
0.63935
Dipole Z
-0.00036
Iac Mean
1.47135
In Ch Ikey
WBIZZNFQJPOKDK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
白茅根
Admet Bbb
-0.487
Chi V 3 C
0.21679
Chi V 3 P
1.34402
Es Sum D O
10.335
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
2
Hbd Count
1
Iac Total
27.9557
Jurs Rasa
0.61411
Jurs Rncg
0.33235
Jurs Rncs
17.5917
Jurs Rpcg
0.37981
Jurs Rpcs
11.1916
Jurs Rpsa
0.38588
Jurs Sasa
305.982
Jurs Tasa
187.907
Jurs Tpsa
118.075
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.1002
Shadow Xz
25.1573
Shadow Yz
22.2192
Shadow Nu
2.75599
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/白茅根/structure/4-hydroxy-2-methoxybenzaldehyde.mol2
Chi V 3 Ch
0
Dipole Mag
2.08548
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
8.968
Es Sum Ss O
4.825
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.91193
Kappa 2 Am
3.27476
Kappa 3 Am
1.63458
Num Hdonors
1
Num Chains
3
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
4.33
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.914
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.678
Es Sum Dss C
0
Es Sum S Ch3
1.446
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-79.9139
Jurs Dpsa 3
50.0643
Jurs Fnsa 1
0.63058
Jurs Fnsa 2
-0.6846
Jurs Fnsa 3
-0.13568
Jurs Fpsa 1
0.36941
Jurs Fpsa 2
0.14802
Jurs Fpsa 3
0.02794
Jurs Pnsa 1
192.948
Jurs Pnsa 2
-209.476
Jurs Pnsa 3
-41.5142
Jurs Ppsa 1
113.034
Jurs Ppsa 3
8.55009
Jurs Wnsa 1
59.0388
Jurs Wnsa 2
-64.0958
Jurs Wnsa 3
-12.7026
Jurs Wpsa 1
34.5865
Jurs Wpsa 3
2.61617
Num Pi Bonds
0
Tcm Name En
BAI MAO GEN
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
Admet Psa 2 D
47.046
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
1
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
3
Num H Donors
1
Admet Alog P98
1.331
Admet Ext Ppb
-4.83809
Drug Likeness
0.648
Es Count Aa Ch
3
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
1
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.7701
Shadow Xyfrac
0.58257
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.791
Strain Energy
15.69
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
152.047
Molecular Sasa
321.098
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.37062
Shadow Ylength
8.26151
Shadow Zlength
3.40008
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)O)C=O
Molecular Savol
285.217
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.71961
Admet Solubility
-1.455
Canonical Smiles
COC1=C(C=CC(=C1)O)C=O
Herb Alias Names
4-Hydroxy-2-methoxybenzaldehyde18278-34-7Benzaldehyde, 4-hydroxy-2-methoxy-MFCD000519644-Hydroxy-2-methoxybenaldehydeSCHEMBL37462MLS000760729p-hydroxy-o-methoxybenzaldehyde2-methoxy-4-hydroxybenzaldehyde
Minimized Energy
-1.24
Molecular Weight
152.050
Molecular Volume
119.36
Molecular Weight
152.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Molecular Formula
C8H8O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.288
Admet Ext Hepatotoxic
-4.37127
Admet Unknown Alog P98
0
Molecular Surface Area
163.85
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.264
Admet Ext Ppb Applicability#Md
9.62603
Fda Maximum Daily Dose (Fdamdd)
0.292
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7859
Admet Ext Ppb Applicability#Mdpvalue
0.966204
Molecular Fractional Polar Surface Area
0.283
Admet Ext Hepatotoxic Applicability#Md
8.32552
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004652
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.779047
Quantitative Estimate Of Drug Likeness（Qed）
0.648