Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3595
- Core Entity Id
- 7182
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethyl-p-anisic acid
- Name En
- Pubchem Id
- 88944
- Smiles Canonical
- CC1=CC(=CC(=C1OC)C)C(=O)O
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- WXVQURJGDUNJCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
- Isomeric Smiles
- CC1=CC(=CC(=C1OC)C)C(=O)O
- Cas Id
- 21553-46-8
- Ob Score
- 61.1050
- Mol Logp
- 2.0102
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethyl-P-Anisic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-dimethyl-p-anisic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethyl-p-anisic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21553-46-8
Role
alias
Source
HERB_v2
Preferred
No
Name
21553-46-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethyl anisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethyl anisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethyl-4-methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethyl-4-methoxybenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-3,5-dimethylbenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-3,5-dimethylbenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-methoxy-3,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 4-methoxy-3,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70175890
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70175890
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00020309
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00020309
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL312132
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL312132
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21553-46-83,5-Dimethyl anisic acid3,5-Dimethyl-4-methoxybenzoic acid3,5-Dimethyl-4-methoxybenzoicacid4-methoxy-3,5-dimethylbenzoic acidBenzoic acid, 4-methoxy-3,5-dimethyl-DTXSID70175890MFCD00020309SCHEMBL312132
Cross References
Trusted external identifiers retained for this final record.
Cas
21553-46-8
Herb
HBIN007666HBIN007662
Npass
NPC301164
Tcmid
258386367
Tcmsp
MOL005290
Sym Map
SMIT07072SMIT18981
Pub Chem
88944
Tcmbank
TCMBANKIN059859
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3,(H,11,12)
Mol Wt
180.203
Cas Id
21553-46-8
Smiles
CC1=CC(=CC(=C1OC)C)C(=O)O
Mol Log P
2.01024
Version
v1,v2
In Ch Ikey
WXVQURJGDUNJCS-UHFFFAOYSA-N
Ob Score
61.10561.1054575
Suppress
0
Num Hdonors
1
Drug Likeness
0.757
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=CC(=C1OC)C)C(=O)O
Molecule Weight
180.22
Canonical Smiles
CC1=CC(=CC(=C1OC)C)C(=O)O
Herb Alias Names
3,5-Dimethyl-4-methoxybenzoic acid21553-46-84-methoxy-3,5-dimethylbenzoic acidMFCD00020309Benzoic acid, 4-methoxy-3,5-dimethyl-3,5-Dimethyl anisic acid3,5-Dimethyl-4-methoxybenzoicacidSCHEMBL312132DTXSID70175890
Molecular Weight
180.2 g/mol
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
2