Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 743
- Core Entity Id
- 4019
- Source Entity Count
- 1
- Preferred Name
- 2',4'-dihydroxy-3'-methylacetophenone
- Name En
- Pubchem Id
- 592139
- Smiles Canonical
- CC1=C(C=CC(=C1O)C(=O)C)O
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.1760
- Inchikey
- KMTLZBUHQPQFAV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
- Isomeric Smiles
- CC1=C(C=CC(=C1O)C(=O)C)O
- Cas Id
- 10139-84-1
- Ob Score
- 32.4975
- Mol Logp
- 1.6088
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',4'-Dihydroxy-3'-Methylacetophenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2',4'-Dihydroxy-3'-Methylacetophenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',4'-Dihydroxy-3'-methylacetophenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2',4'-Dihydroxy-3'-methylacetophenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',4'-dihydroxy-3'-methylacetophenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2',4'-dihydroxy-3'-methylacetophenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-3-methylphenyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-3-methylphenyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4-dihydroxy-3-methyl-phenyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
10139-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
10139-84-1
Role
alias
Source
TCMBank
Preferred
No
Name
10139-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-3-methylacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-dihydroxy-3-methylacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
296244_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
2′,4′-Dihydroxy-3′-methylacetophenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylresacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylresacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Acetyl-2-methylresorcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Acetyl-2-methylresorcinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00010817
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00010817
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL334851
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL334851
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5405103
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00163302
Role
alias
Source
TCMBank
Preferred
No
Name
ethanone, 1-(2,4-dihydroxy-3-methylphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanone, 1-(2,4-dihydroxy-3-methylphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
ethanone, 1-(2,4-dihydroxy-3-methylphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-one1-(2,4-Dihydroxy-3-methylphenyl)ethanone1-(2,4-dihydroxy-3-methyl-phenyl)ethanone10139-84-12,4-dihydroxy-3-methylacetophenone296244_SIAL2′,4′-Dihydroxy-3′-methylacetophenone3-Methylresacetophenone4-Acetyl-2-methylresorcinolInChI=1/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2HMFCD00010817SCHEMBL334851ST5405103ZINC00163302ethanone, 1-(2,4-dihydroxy-3-methylphenyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
10139-84-1
Herb
HBIN004315
Tcmsp
MOL005607
Sym Map
SMIT07336
Pub Chem
592139
Tcmbank
TCMBANKIN005186
Etcm Ingredient
2',4'-Dihydroxy-3'-methylacetophenone
Itcmdb Generated
ITX-INGREDIENT-F0CA741EF0F4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O3/c1-5-8(11)4-3-7(6(2)10)9(5)12/h3-4,11-12H,1-2H3
Mol Wt
166.176
Cas Id
10139-84-1
Smiles
CC1=C(C=CC(=C1O)C(=O)C)O
Mol Log P
1.60882
Version
v1,v2
In Ch Ikey
KMTLZBUHQPQFAV-UHFFFAOYSA-N
Ob Score
32.4975035632.49750432.498
Suppress
0
Num Hdonors
2
Drug Likeness
0.623
Num Hacceptors
3
Isomeric Smiles
CC1=C(C=CC(=C1O)C(=O)C)O
Molecule Weight
166.19
Canonical Smiles
CC1=C(C=CC(=C1O)C(=O)C)O
Herb Alias Names
10139-84-11-(2,4-Dihydroxy-3-methylphenyl)ethanone1-(2,4-Dihydroxy-3-methylphenyl)ethan-1-oneethanone, 1-(2,4-dihydroxy-3-methylphenyl)-2,4-dihydroxy-3-methylacetophenone3-MethylresacetophenoneMFCD000108174-Acetyl-2-methylresorcinolSCHEMBL334851
Molecular Weight
166.060
Molecular Weight
166.17
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Molecular Formula
C9H10O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.133
Quantitative Estimate Of Drug Likeness（Qed）
0.623