ITCMDBv1
IngredientID 762

2,4-dimethoxybenzaldehyde

C9H10O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
762
Core Entity Id
4040
Source Entity Count
1
Preferred Name
2,4-dimethoxybenzaldehyde
Name En
Pubchem Id
69175
Smiles Canonical
COC1=CC(=C(C=C1)C=O)OC
Molecular Formula
C9H10O3
Molecular Weight
166.1760
Inchikey
LWRSYTXEQUUTKW-UHFFFAOYSA-N
Inchi
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3
Isomeric Smiles
COC1=CC(=C(C=C1)C=O)OC
Cas Id
Ob Score
Mol Logp
1.5163
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6380
Polar Surface Area
35.5300
Molecular Volume
135.4800
Alogp
1.5560

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2,4-dimethoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4-dimethoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dimethoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
613-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
613-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-21269
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-21269
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,4-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 2,4-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 210-342-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 210-342-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00003311
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00003311
Role
alias
Source
itcmdb_public
Preferred
No
Name
MM3U32AQ5F
Role
alias
Source
HERB_v2
Preferred
No
Name
MM3U32AQ5F
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 27023
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-27023
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MM3U32AQ5F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-MM3U32AQ5F
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

613-45-6AI3-21269Benzaldehyde, 2,4-dimethoxy-EINECS 210-342-4MFCD00003311MM3U32AQ5FNSC 27023NSC-27023UNII-MM3U32AQ5F

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004338
Npass
NPC255073
Tcmid
25855
Pub Chem
69175
Tcmbank
TCMBANKIN046004

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.08496
Jx
2.96677
Jy
3.14181
Bic
0.77124
Cic
0.5
Phi
2.96186
Sic
0.86052
Log D
1.556
Sc 0
12
Sc 1
12
Sc 2
15
Alog P
1.556
Chi 0
8.97469
Chi 1
5.81239
Chi 2
4.42398
In Ch I
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3
Mol Wt
166.176
Pmi X
41.3308
Energy
14.8
Sc 3 C
3
Sc 3 P
19
Smiles
COC1=CC(=C(C=C1)C=O)OC
Zagreb
54
Chi 3 C
0.53745
Chi 3 P
3.87456
Chi V 0
7.03414
Chi V 1
3.48715
Chi V 2
2.22573
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
2.49307
Mol Log P
1.5163
Sc 3 Ch
0
Alog P Mr
45.575
Chi 3 Ch
0
Dipole X
1.79156
Dipole Y
0.28363
Dipole Z
-0.00047
Iac Mean
1.43654
In Ch Ikey
LWRSYTXEQUUTKW-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.229
Chi V 3 C
0.2103
Chi V 3 P
1.56761
Es Sum D O
10.465
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
3
Hbd Count
0
Iac Total
31.604
Jurs Rasa
0.77619
Jurs Rncg
0.32532
Jurs Rncs
7.73833
Jurs Rpcg
0.34108
Jurs Rpcs
12.2749
Jurs Rpsa
0.2238
Jurs Sasa
322.679
Jurs Tasa
250.463
Jurs Tpsa
72.2165
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
49.398
Shadow Xz
28.6925
Shadow Yz
21.47
Shadow Nu
3.07497
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2478.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.81387
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
9.927
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.9025
Kappa 2 Am
3.99239
Kappa 3 Am
1.91106
Num Hdonors
0
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
5.042
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.736
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.748
Es Sum Dss C
0
Es Sum S Ch3
3.08
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
43.9576
Jurs Dpsa 3
37.473
Jurs Fnsa 1
0.43188
Jurs Fnsa 2
-0.46365
Jurs Fnsa 3
-0.0781
Jurs Fpsa 1
0.56811
Jurs Fpsa 2
0.25349
Jurs Fpsa 3
0.03803
Jurs Pnsa 1
139.361
Jurs Pnsa 2
-149.609
Jurs Pnsa 3
-25.199
Jurs Ppsa 1
183.318
Jurs Ppsa 3
12.274
Jurs Wnsa 1
44.9688
Jurs Wnsa 2
-48.2758
Jurs Wnsa 3
-8.13119
Jurs Wpsa 1
59.153
Jurs Wpsa 3
3.96056
Num Pi Bonds
0
Admet Psa 2 D
35.16
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
2
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
0
Admet Alog P98
1.556
Admet Ext Ppb
-1.04108
Drug Likeness
0.638
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
2
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
10
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.83388
Shadow Xyfrac
0.59858
Shadow Xzfrac
0.80712
Shadow Yzfrac
0.8
Strain Energy
16.19
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
166.063
Molecular Sasa
347.648
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4552
Shadow Ylength
7.89314
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=C(C=C1)C=O)OC
Molecular Savol
306.903
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.88451
Admet Solubility
-2.097
Canonical Smiles
COC1=CC(=C(C=C1)C=O)OC
Herb Alias Names
613-45-6Benzaldehyde, 2,4-dimethoxy-MFCD00003311EINECS 210-342-4MM3U32AQ5FNSC 27023AI3-21269NSC-27023UNII-MM3U32AQ5F
Minimized Energy
-1.39
Molecular Volume
135.48
Molecular Weight
166.17 g/mol
Num Macro Chains
0
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.849
Admet Ext Hepatotoxic
-4.60572
Admet Unknown Alog P98
0
Molecular Surface Area
187.91
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
7.74293
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.4144
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
7.85473
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.061649
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.920017