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
- 6020
- Core Entity Id
- 9874
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-2-methylacetophenone
- Name En
- Pubchem Id
- 70133
- Smiles Canonical
- CC1=C(C=CC(=C1)O)C(=O)C
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- IAMNVCJECQWBLZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
- Isomeric Smiles
- CC1=C(C=CC(=C1)O)C(=O)C
- Cas Id
- 875-59-2
- Ob Score
- 26.9020
- Mol Logp
- 1.9032
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Hydroxy-2-Methylacetophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4'-hydroxy-2'-methylacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-Hydroxy-2-Methylacetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-2-methylacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-2-methylacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-2-methylacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-Hydroxy-2-methylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-2-methylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-2-methylphenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-4-hydroxyacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-4-hydroxyacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-4-hydroxyacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Hydroxy-2'-methylacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-2'-methylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-3-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-3-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4′-Hydroxy-2′-methylacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
875-59-2
Role
alias
Source
HERB_v2
Preferred
No
Name
875-59-2
Role
alias
Source
TCMBank
Preferred
No
Name
875-59-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:87314
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:87314
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL47807
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL47807
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 212-874-2
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(4-hydroxy-2-methylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(4-hydroxy-2-methylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
H37806_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002303
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002303
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC63364
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331360
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01691583
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-hydroxy-2'-methylacetophenone1-(4-Hydroxy-2-methylphenyl)ethanone2-Methyl-4-hydroxyacetophenone4-Acetyl-3-methylphenol4′-Hydroxy-2′-methylacetophenone875-59-2CHEBI:87314CHEMBL47807EINECS 212-874-2Ethanone, 1-(4-hydroxy-2-methylphenyl)-H37806_ALDRICHInChI=1/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2HMFCD00002303NSC63364ST5331360ZINC01691583
Cross References
Trusted external identifiers retained for this final record.
Cas
875-59-2
Herb
HBIN010457
Npass
NPC231717
Tcmid
24785
Tcmsp
MOL005025
Sym Map
SMIT06848
Tcm Id
7835
Pub Chem
70133
Tcmbank
TCMBANKIN017875
Etcm Ingredient
4'-hydroxy-2'-methylacetophenone
Itcmdb Generated
ITX-INGREDIENT-4F128BB2899C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
Mol Wt
150.177
Cas Id
875-59-2
Smiles
CC1=C(C=CC(=C1)O)C(=O)C
Mol Log P
1.903219999999999
Version
v1,v2
In Ch Ikey
IAMNVCJECQWBLZ-UHFFFAOYSA-N
Ob Score
26.90226.90233626.90233646
Suppress
0
Num Hdonors
1
Drug Likeness
0.621
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC(=C1)O)C(=O)C
Molecule Weight
150.19
Canonical Smiles
CC1=C(C=CC(=C1)O)C(=O)C
Herb Alias Names
875-59-24'-Hydroxy-2'-methylacetophenone1-(4-Hydroxy-2-methylphenyl)ethanoneEthanone, 1-(4-hydroxy-2-methylphenyl)-2-Methyl-4-hydroxyacetophenoneMFCD00002303CHEBI:873144-Acetyl-3-methylphenolCHEMBL47807
Molecular Weight
150.070
Molecular Weight
150.17
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Molecular Formula
C9H10O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.386
Quantitative Estimate Of Drug Likeness（Qed）
0.621