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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26013
- Core Entity Id
- 32106
- Source Entity Count
- 1
- Preferred Name
- Methyl-2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
- Name En
- Pubchem Id
- 11470622
- Smiles Canonical
- CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- VRFFYSMCJGZOPF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O4/c1-8(14(16)17-3)13-7-11-6-10(9(2)15)4-5-12(11)18-13/h4-6,13H,1,7H2,2-3H3
- Isomeric Smiles
- CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9219
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl-2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
617722-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
617722-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184590
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184590
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-343225
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-343225
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
617722-55-1AKOS022184590DB-343225Methyl 2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoatemethyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034929
Tcmid
14110
Pub Chem
11470622
Tcmbank
TCMBANKIN048147
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O4/c1-8(14(16)17-3)13-7-11-6-10(9(2)15)4-5-12(11)18-13/h4-6,13H,1,7H2,2-3H3
Mol Wt
246.2619999999999
Smiles
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
Mol Log P
1.9219
In Ch Ikey
VRFFYSMCJGZOPF-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/14117.mol2
Reference
5374
Num Hdonors
0
Drug Likeness
0.464
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
Canonical Smiles
CC(=O)C1=CC2=C(C=C1)OC(C2)C(=C)C(=O)OC
Herb Alias Names
617722-55-1Methyl 2-(5-acetyl-2,3-dihydrobenzofuran-2-yl)propenoatemethyl 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoateAKOS022184590DB-343225
Molecular Weight
246.26 g/mol
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
3