Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38459
- Core Entity Id
- 64875
- Source Entity Count
- 1
- Preferred Name
- 1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
- Name En
- Pubchem Id
- 594245
- Smiles Canonical
- CC(C=C)C1=CC=C(C=C1)C(=O)C
- Molecular Formula
- C12H14O
- Molecular Weight
- 174.2430
- Inchikey
- PGFYBSVJKSNEJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h4-9H,1H2,2-3H3
- Isomeric Smiles
- CC(C=C)C1=CC=C(C=C1)C(=O)C
- Cas Id
- Ob Score
- 34.4770
- Mol Logp
- 3.1787
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-[4-(1-Methyl-2-Propenyl) Phenyl]-Ethanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-[4-(1-Methyl-2-Propenyl) Phenyl]-Ethanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[4-(1-Methyl-2-propenyl)phenyl]ethanone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[4-(1-methyl-2-propenyl) phenyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-[4-(1-methyl-2-propenyl)phenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-[4-(1-methyl-2-propenyl)phenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PGFYBSVJKSNEJQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
PGFYBSVJKSNEJQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9618138
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9618138
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[4-(1-Methyl-2-propenyl)phenyl]ethanone #1-[4-(1-methyl-2-propenyl) phenyl]ethanoneEthanone, 1-[4-(1-methyl-2-propenyl)phenyl]-PGFYBSVJKSNEJQ-UHFFFAOYSA-NSCHEMBL9618138
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001327
Tcmsp
MOL013000
Sym Map
SMIT13707
Pub Chem
594245
Tcmbank
TCMBANKIN016580
Etcm Ingredient
1-[4-(1-methyl-2-propenyl) phenyl]-ethanone
Itcmdb Generated
ITX-INGREDIENT-2F5BA774934D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O/c1-4-9(2)11-5-7-12(8-6-11)10(3)13/h4-9H,1H2,2-3H3
Mol Wt
174.243
Smiles
CC(C=C)C1=CC=C(C=C1)C(=O)C
Mol Log P
3.178700000000002
Version
v1,v2
In Ch Ikey
PGFYBSVJKSNEJQ-UHFFFAOYSA-N
Ob Score
34.47734.47704234.47704216
Suppress
0
Num Hdonors
0
Drug Likeness
0.508
Num Hacceptors
1
Isomeric Smiles
CC(C=C)C1=CC=C(C=C1)C(=O)C
Molecule Weight
174.26
Canonical Smiles
CC(C=C)C1=CC=C(C=C1)C(=O)C
Herb Alias Names
SCHEMBL9618138PGFYBSVJKSNEJQ-UHFFFAOYSA-N1-[4-(1-methyl-2-propenyl) phenyl]ethanone1-[4-(1-Methyl-2-propenyl)phenyl]ethanone #Ethanone, 1-[4-(1-methyl-2-propenyl)phenyl]-
Molecular Weight
174.100
Molecular Weight
174.24 g/mol
Molecular Formula
C12H14O
Molecular Formula
C12H14O
Molecular Formula
C12H14O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.173
Quantitative Estimate Of Drug Likeness（Qed）
0.508