Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6185
- Core Entity Id
- 10057
- Source Entity Count
- 1
- Preferred Name
- 4-methyl-2,5-dimethoxybenzaldehyde
- Name En
- Pubchem Id
- 602019
- Smiles Canonical
- CC1=CC(=C(C=C1OC)C=O)OC
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- LRSRTWLEJBIAIT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-7-4-10(13-3)8(6-11)5-9(7)12-2/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C=C1OC)C=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.8247
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-methyl-2,5-dimethoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methyl-2,5-dimethoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methyl-2,5-dimethoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-Dimethoxy-4-methylbenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dimethoxy-4-methylbenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethoxy-p-tolualdehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dimethoxy-p-tolualdehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
238B3L4AUK
Role
alias
Source
HERB_v2
Preferred
No
Name
238B3L4AUK
Role
alias
Source
itcmdb_public
Preferred
No
Name
4925-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4925-88-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2,5-dimethoxy-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzaldehyde, 2,5-dimethoxy-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02253192
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02253192
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-238B3L4AUK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-238B3L4AUK
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Tolualdehyde, 2,5-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Tolualdehyde, 2,5-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Dimethoxy-4-methylbenzaldehyde2,5-Dimethoxy-p-tolualdehyde238B3L4AUK4925-88-6Benzaldehyde, 2,5-dimethoxy-4-methyl-MFCD02253192UNII-238B3L4AUKp-Tolualdehyde, 2,5-dimethoxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010663
Tcmid
40856
Pub Chem
602019
Tcmbank
TCMBANKIN033119
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H12O3/c1-7-4-10(13-3)8(6-11)5-9(7)12-2/h4-6H,1-3H3
Mol Wt
180.203
Smiles
CC1=CC(=C(C=C1OC)C=O)OC
Mol Log P
1.82472
In Ch Ikey
LRSRTWLEJBIAIT-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.665
Num Hacceptors
3
Isomeric Smiles
CC1=CC(=C(C=C1OC)C=O)OC
Canonical Smiles
CC1=CC(=C(C=C1OC)C=O)OC
Herb Alias Names
2,5-Dimethoxy-4-methylbenzaldehyde4925-88-62,5-Dimethoxy-4-methyl-benzaldehydeBenzaldehyde, 2,5-dimethoxy-4-methyl-2,5-Dimethoxy-p-tolualdehydep-Tolualdehyde, 2,5-dimethoxy-UNII-238B3L4AUKMFCD02253192238B3L4AUK
Molecular Weight
180.2 g/mol
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
3