Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5970
- Core Entity Id
- 9820
- Source Entity Count
- 1
- Preferred Name
- 4-formyl-2,6-xylenol
- Name En
- Pubchem Id
- 75222
- Smiles Canonical
- CC1=CC(=CC(=C1O)C)C=O
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- UYGBSRJODQHNLQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
- Isomeric Smiles
- CC1=CC(=CC(=C1O)C)C=O
- Cas Id
- 2233-18-3
- Ob Score
- 52.8957
- Mol Logp
- 1.8215
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Formyl-2,6-Xylenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Formyl-2,6-xylenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-formyl-2,6-xylenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-formyl-2,6-xylenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2233-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2233-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
23PA2PMP9F
Role
alias
Source
itcmdb_public
Preferred
No
Name
23PA2PMP9F
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dimethyl-4-hydroxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dimethyl-4-hydroxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dimethyl-4-hydorxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dimethyl-4-hydorxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-3,5-DiMethyl-Benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-3,5-dimethylbenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 4-hydroxy-3,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzaldehyde, 4-hydroxy-3,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00006946
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00006946
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-128405
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-128405
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2233-18-323PA2PMP9F3,5-Dimethyl-4-hydroxybenzaldehyde3,5-dimethyl-4-hydorxybenzaldehyde4-Hydroxy-3,5-DiMethyl-Benzaldehyde4-Hydroxy-3,5-dimethylbenzaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethyl-MFCD00006946NSC-128405
Cross References
Trusted external identifiers retained for this final record.
Cas
2233-18-3
Herb
HBIN010397HBIN007661
Npass
NPC33929
Tcmid
6358
Tcmsp
MOL008002
Sym Map
SMIT09340
Pub Chem
75222
Tcmbank
TCMBANKIN059858
Etcm Ingredient
4-Formyl-2,6-xylenol
Itcmdb Generated
ITX-INGREDIENT-77DD66308717
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O2/c1-6-3-8(5-10)4-7(2)9(6)11/h3-5,11H,1-2H3
Mol Wt
150.177
Cas Id
2233-18-3
Smiles
CC1=CC(=CC(=C1O)C)C=O
Mol Log P
1.82154
Version
v1,v2
In Ch Ikey
UYGBSRJODQHNLQ-UHFFFAOYSA-N
Ob Score
52.8956550852.896
Suppress
0
Num Hdonors
1
Drug Likeness
0.62
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=CC(=C1O)C)C=O
Molecule Weight
150.19
Canonical Smiles
CC1=CC(=CC(=C1O)C)C=O
Herb Alias Names
3,5-Dimethyl-4-hydroxybenzaldehyde2233-18-34-Hydroxy-3,5-dimethylbenzaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethyl-4-Hydroxy-3,5-DiMethyl-BenzaldehydeMFCD0000694623PA2PMP9FNSC-1284053,5-dimethyl-4-hydorxybenzaldehyde
Molecular Weight
150.070
Molecular Weight
150.17 g/mol
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.704
Quantitative Estimate Of Drug Likeness（Qed）
0.620