Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5592
- Core Entity Id
- 9406
- Source Entity Count
- 1
- Preferred Name
- 4-(4-methoxyphenyl)-3-buten-2-one
- Name En
- Pubchem Id
- 736889
- Smiles Canonical
- CC(=O)C=CC1=CC=C(C=C1)OC
- Molecular Formula
- C11H12O2
- Molecular Weight
- 176.2150
- Inchikey
- WRRZKDVBPZBNJN-ONEGZZNKSA-N
- Inchi
- InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
- Isomeric Smiles
- CC(=O)/C=C/C1=CC=C(C=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.2974
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-(4-methoxyphenyl)-3-buten-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(4-methoxyphenyl)-3-buten-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(4-methoxyphenyl)-3-buten-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-(4-Methoxyphenyl)but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-(4-Methoxyphenyl)but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(p-Methoxyphenyl)-1-buten-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(p-Methoxyphenyl)-1-buten-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3815-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3815-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxybenzalacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxybenzalacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
943-88-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
943-88-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Anisalacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisalacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Anisalacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Anisalacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxybenzalacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methoxybenzalacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxybenzylideneacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methoxybenzylideneacetone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-(4-Methoxyphenyl)but-3-en-2-one1-(p-Methoxyphenyl)-1-buten-3-one3815-30-34-Methoxybenzalacetone943-88-4Anisalacetonep-Anisalacetonep-Methoxybenzalacetonep-Methoxybenzylideneacetone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009965
Npass
NPC175298
Tcmid
37867
Pub Chem
736889
Tcmbank
TCMBANKIN008978
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+
Mol Wt
176.215
Smiles
CC(=O)C=CC1=CC=C(C=C1)OC
Mol Log P
2.297400000000001
In Ch Ikey
WRRZKDVBPZBNJN-ONEGZZNKSA-N
Num Hdonors
0
Drug Likeness
0.66
Num Hacceptors
2
Isomeric Smiles
CC(=O)/C=C/C1=CC=C(C=C1)OC
Canonical Smiles
CC(=O)C=CC1=CC=C(C=C1)OC
Herb Alias Names
1-(p-Methoxyphenyl)-1-buten-3-one943-88-4p-Methoxybenzylideneacetone3815-30-34-Methoxybenzalacetonep-AnisalacetoneAnisalacetone(E)-4-(4-Methoxyphenyl)but-3-en-2-onep-Methoxybenzalacetone
Molecular Weight
176.21 g/mol
Molecular Formula
C11H12O2
Molecular Formula
C11H12O2
Num Rotatable Bonds
3