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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25602
- Core Entity Id
- 31652
- Source Entity Count
- 1
- Preferred Name
- M-anisaldehyde
- Name En
- Pubchem Id
- 11569
- Smiles Canonical
- COC1=CC=CC(=C1)C=O
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.1500
- Inchikey
- WMPDAIZRQDCGFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
- Isomeric Smiles
- COC1=CC=CC(=C1)C=O
- Cas Id
- 591-31-1
- Ob Score
- 48.8020
- Mol Logp
- 1.5077
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5760
- Polar Surface Area
- 26.3000
- Molecular Volume
- 108.7300
- Alogp
- 1.5730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
M-Anisaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
M-anisaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
M-anisaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
m-Anisaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
129658_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3-Anisaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Anisaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Anisaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-08-00-00241 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
591-31-1
Role
alias
Source
HERB_v2
Preferred
No
Name
591-31-1
Role
alias
Source
TCMBank
Preferred
No
Name
591-31-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
64780_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-52556
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0606013
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzaldehyde, 3-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 960
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 960
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 960
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-712-8
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00003361
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003361
Role
alias
Source
itcmdb_public
Preferred
No
Name
Metamethoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Metamethoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Metamethoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC43794
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213433
Role
alias
Source
TCMBank
Preferred
No
Name
W513105_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01676373
Role
alias
Source
TCMBank
Preferred
No
Name
m-Methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
m-Methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
M-Methoxybenzaldehyde
Role
preferred
Source
SymMap_v2
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;Ciove
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
129658_ALDRICH3-Anisaldehyde3-Methoxybenzaldehyde4-08-00-00241 (Beilstein Handbook Reference)591-31-164780_FLUKAAI3-52556BRN 0606013Benzaldehyde, 3-methoxy-CCRIS 960EINECS 209-712-8InChI=1/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1HMFCD00003361MetamethoxybenzaldehydeNSC43794ST5213433W513105_ALDRICHZINC01676373m-Methoxybenzaldehyde丁香DING XIANGClove Tree;Ciove
Cross References
Trusted external identifiers retained for this final record.
Cas
591-31-1
Herb
HBIN034416
Npass
NPC54626
Tcmid
13841
Tcmsp
MOL013217
Sym Map
SMIT13902SMIT16483
Pub Chem
11569
Tcmbank
TCMBANKIN061861TCMBANKIN054593
Itcmdb Generated
ITX-INGREDIENT-286B5ABE48B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.88604
Jy
3.00455
Bic
0.81997
Cic
0.19999
Phi
2.17864
Sic
0.93979
Log D
1.573
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
1.573
Chi 0
7.39734
Chi 1
4.8637
Chi 2
3.71515
In Ch I
InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
Mol Wt
136.15
Pmi X
27.9421
Cas Id
591-31-1
Energy
14.93
Sc 3 C
2
Sc 3 P
14
Smiles
COC1=CC=CC(=C1)C=O
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
3.04611
Chi V 0
5.70324
Chi V 1
2.95811
Chi V 2
1.89446
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.28571
Mol Log P
1.5077
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
39.112
Chi 3 Ch
0
Dipole X
1.52203
Dipole Y
0.04931
Dipole Z
-0.00016
Iac Mean
1.39214
In Ch Ikey
WMPDAIZRQDCGFH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.80248.80226748.80226738
Suppress
0
Tcm Name
丁香
Admet Bbb
-0.083
Chi V 3 C
0.16426
Chi V 3 P
1.22987
Es Sum D O
10.219
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
25.0587
Jurs Rasa
0.76073
Jurs Rncg
0.4309
Jurs Rncs
9.97256
Jurs Rpcg
0.52705
Jurs Rpcs
19.0945
Jurs Rpsa
0.23926
Jurs Sasa
290.186
Jurs Tasa
220.755
Jurs Tpsa
69.4307
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
41.5925
Shadow Xz
26.2311
Shadow Yz
17.166
Shadow Nu
2.80869
Tcm Name2
DING XIANG
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5359.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.52283
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
4.897
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.96299
Kappa 2 Am
3.12889
Kappa 3 Am
1.66238
Num Hdonors
0
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
6.998
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.351
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.794
Es Sum Dss C
0
Es Sum S Ch3
1.573
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-66.0494
Jurs Dpsa 3
35.3249
Jurs Fnsa 1
0.6138
Jurs Fnsa 2
-0.49761
Jurs Fnsa 3
-0.0917
Jurs Fpsa 1
0.38619
Jurs Fpsa 2
0.10965
Jurs Fpsa 3
0.03004
Jurs Pnsa 1
178.118
Jurs Pnsa 2
-144.398
Jurs Pnsa 3
-26.6073
Jurs Ppsa 1
112.068
Jurs Ppsa 3
8.71762
Jurs Wnsa 1
51.6871
Jurs Wnsa 2
-41.9021
Jurs Wnsa 3
-7.72105
Jurs Wpsa 1
32.5206
Jurs Wpsa 3
2.52973
Num Pi Bonds
0
Tcm Name En
Clove Tree;Ciove
Admet Psa 2 D
26.23
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
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
2
Num H Donors
0
Admet Alog P98
1.573
Admet Ext Ppb
-0.844101
Drug Likeness
0.576
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
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.70064
Shadow Xyfrac
0.66224
Shadow Xzfrac
0.80787
Shadow Yzfrac
0.76767
Strain Energy
15.9
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
136.052
Molecular Sasa
311.462
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.5497
Shadow Ylength
6.57665
Shadow Zlength
3.40005
Admet Bbb Level
2
Isomeric Smiles
COC1=CC=CC(=C1)C=O
Molecular Savol
276.085
Molecule Weight
136.16
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.61237
Admet Solubility
-2.02
Canonical Smiles
COC1=CC=CC(=C1)C=O
Herb Alias Names
3-Methoxybenzaldehyde591-31-1m-MethoxybenzaldehydeBenzaldehyde, 3-methoxy-3-AnisaldehydeMetamethoxybenzaldehyde3-Methoxy-benzaldehydeCCRIS 960MFCD00003361
Minimized Energy
-0.97
Molecular Volume
108.73
Molecular Weight
136.15
Num Macro Chains
0
Molecular Formula
C8H8O2
Molecular Formula
C8H8O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.729
Admet Ext Hepatotoxic
-8.39623
Admet Unknown Alog P98
0
Molecular Surface Area
152.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
8.38992
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0997
Admet Ext Ppb Applicability#Mdpvalue
0.999854
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
9.24285
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018361
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.339269