Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6044
- Core Entity Id
- 9902
- Source Entity Count
- 1
- Preferred Name
- 4-hydroxy-3-methylacetophenone
- Name En
- Pubchem Id
- 70135
- Smiles Canonical
- CC1=C(C=CC(=C1)C(=O)C)O
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.1770
- Inchikey
- LXBHHIZIQVZGFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
- Isomeric Smiles
- CC1=C(C=CC(=C1)C(=O)C)O
- Cas Id
- 876-02-8
- Ob Score
- 38.5280
- 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-3-Methylacetophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-Methylacetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Hydroxy-3-methylacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-Hydroxy-3-methylacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-hydroxy-3-methylacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-hydroxy-3-methylacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-Hydroxy-3-methylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Hydroxy-3-methylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxy-3-methyl-phenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-hydroxy-3-methylphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-hydroxy-3-methylphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-acetylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-4-acetylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Hydroxy-3'-methylacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Hydroxy-3'-methylacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-3'-methylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-2-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetyl-2-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
876-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
876-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
876-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AO-800/41069724
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 212-880-5
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-(4-hydroxy-3-methylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-(4-hydroxy-3-methylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
H38004_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002231
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002231
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC63365
Role
alias
Source
TCMBank
Preferred
No
Name
ST5044620
Role
alias
Source
TCMBank
Preferred
No
Name
YHR7Q24SCD
Role
alias
Source
HERB_v2
Preferred
No
Name
YHR7Q24SCD
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00164888
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(4-Hydroxy-3-methylphenyl)ethanone1-(4-hydroxy-3-methyl-phenyl)ethanone1-(4-hydroxy-3-methylphenyl)ethan-1-one2-methyl-4-acetylphenol4'-Hydroxy-3'-methylacetophenone4-Acetyl-2-methylphenol876-02-8AO-800/41069724EINECS 212-880-5Ethanone, 1-(4-hydroxy-3-methylphenyl)-H38004_ALDRICHInChI=1/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2HMFCD00002231NSC63365ST5044620YHR7Q24SCDZINC00164888
Cross References
Trusted external identifiers retained for this final record.
Cas
876-02-8
Herb
HBIN010484
Npass
NPC55490
Tcmid
33533
Tcmsp
MOL005958
Sym Map
SMIT07642
Tcm Id
7828
Pub Chem
70135
Tcmbank
TCMBANKIN035834
Etcm Ingredient
4-Hydroxy-3-methylacetophenone
Itcmdb Generated
ITX-INGREDIENT-3A090DD7C5E0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
Mol Wt
150.177
Cas Id
876-02-8
Smiles
CC1=C(C=CC(=C1)C(=O)C)O
Mol Log P
1.90322
Version
v1,v2
In Ch Ikey
LXBHHIZIQVZGFN-UHFFFAOYSA-N
Ob Score
38.52838.5283135838.528314
Suppress
0
Num Hdonors
1
Drug Likeness
0.621
Num Hacceptors
2
Isomeric Smiles
CC1=C(C=CC(=C1)C(=O)C)O
Molecule Weight
150.19
Canonical Smiles
CC1=C(C=CC(=C1)C(=O)C)O
Herb Alias Names
4'-Hydroxy-3'-methylacetophenone876-02-81-(4-Hydroxy-3-methylphenyl)ethanone1-(4-hydroxy-3-methylphenyl)ethan-1-one4-Acetyl-2-methylphenol2-methyl-4-acetylphenolYHR7Q24SCDEthanone, 1-(4-hydroxy-3-methylphenyl)-MFCD00002231
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)
0.169
Quantitative Estimate Of Drug Likeness（Qed）
0.621