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
- 5762
- Core Entity Id
- 9592
- Source Entity Count
- 1
- Preferred Name
- 4-acetoxy-3-methoxystyrene
- Name En
- Pubchem Id
- 591597
- Smiles Canonical
- CC(=O)OC1=C(C=C(C=C1)C=C)OC
- Molecular Formula
- C11H12O3
- Molecular Weight
- 192.2140
- Inchikey
- FTBUUBIPWKNBRF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H12O3/c1-4-9-5-6-10(14-8(2)12)11(7-9)13-3/h4-7H,1H2,2-3H3
- Isomeric Smiles
- CC(=O)OC1=C(C=C(C=C1)C=C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.2635
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-acetoxy-3-methoxystyrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-acetoxy-3-methoxystyrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-acetoxy-3-methoxystyrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-acetoxy-3-methoxystyrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methoxy-4-vinylphenyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-4-vinylphenyl acetate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-4-acetoxystyrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methoxy-4-acetoxystyrene
Role
alias
Source
HERB_v2
Preferred
No
Name
46316-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
46316-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
G67787
Role
alias
Source
HERB_v2
Preferred
No
Name
G67787
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL727002
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL727002
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methoxy-4-vinylphenyl acetate2-Methoxy-4-vinylphenyl acetate #3-methoxy-4-acetoxystyrene46316-15-8G67787SCHEMBL727002
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010160
Npass
NPC166226
Tcmid
37225
Pub Chem
591597
Tcmbank
TCMBANKIN012193
Etcm Ingredient
4-acetoxy-3-methoxystyrene
Itcmdb Generated
ITX-INGREDIENT-A07BB69D754A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O3/c1-4-9-5-6-10(14-8(2)12)11(7-9)13-3/h4-7H,1H2,2-3H3
Mol Wt
192.214
Smiles
CC(=O)OC1=C(C=C(C=C1)C=C)OC
Mol Log P
2.263500000000001
In Ch Ikey
FTBUUBIPWKNBRF-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.544
Num Hacceptors
3
Isomeric Smiles
CC(=O)OC1=C(C=C(C=C1)C=C)OC
Canonical Smiles
CC(=O)OC1=C(C=C(C=C1)C=C)OC
Herb Alias Names
2-Methoxy-4-vinylphenyl acetate46316-15-83-methoxy-4-acetoxystyreneSCHEMBL7270022-Methoxy-4-vinylphenyl acetate #G67787
Molecular Weight
192.080
Molecular Weight
192.21 g/mol
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Molecular Formula
C11H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.544