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
- 17770
- Core Entity Id
- 22923
- Source Entity Count
- 1
- Preferred Name
- (e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-olacetate
- Name En
- Pubchem Id
- 15790737
- Smiles Canonical
- CC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC
- Molecular Formula
- C14H18O4
- Molecular Weight
- 250.2940
- Inchikey
- LTWAPTPDRUNVGD-GQCTYLIASA-N
- Inchi
- InChI=1S/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+
- Isomeric Smiles
- CC(=O)OCC/C=C/C1=CC(=C(C=C1)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.6702
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-4-(3,4-Dimethoxyphenyl)-but-3-en-1-ol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-olacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-olacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-olacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-ol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-ol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, 1-acetate, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, 1-acetate, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (3E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (3E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LTWAPTPDRUNVGD-GQCTYLIASA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LTWAPTPDRUNVGD-GQCTYLIASA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4082967
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4082967
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4082971
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4082971
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-(3,4-Dimethoxyphenyl)-but-3-en-1-ol acetate(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl acetate3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, 1-acetate, (3E)-3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (3E)-3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (E)-LTWAPTPDRUNVGD-GQCTYLIASA-NSCHEMBL4082967SCHEMBL4082971
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024706
Tcmid
6279
Pub Chem
15790737
Tcmbank
TCMBANKIN000476
Etcm Ingredient
(E)-4-(3,4-Dimethoxyphenyl)-but-3-en-1-ol acetate
Itcmdb Generated
ITX-INGREDIENT-8627D7F1ED63
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3/b6-4+
Mol Wt
250.294
Smiles
CC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC
Mol Log P
2.670200000000001
In Ch Ikey
LTWAPTPDRUNVGD-GQCTYLIASA-N
Num Hdonors
0
Drug Likeness
0.575
Num Hacceptors
4
Isomeric Smiles
CC(=O)OCC/C=C/C1=CC(=C(C=C1)OC)OC
Canonical Smiles
CC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC
Herb Alias Names
SCHEMBL4082967SCHEMBL4082971LTWAPTPDRUNVGD-GQCTYLIASA-N(e)-4-(3,4-dimethoxyphenyl)-but-3-en-1-ol acetate(e)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl acetate3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (E)-3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, 1-acetate, (3E)-3-Buten-1-ol, 4-(3,4-dimethoxyphenyl)-, acetate, (3E)-
Molecular Weight
250.120
Molecular Weight
250.29 g/mol
Molecular Formula
C14H18O4
Molecular Formula
C14H18O4
Molecular Formula
C14H18O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.575