IngredientID 26018
Methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate
C14H14O5
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26018
- Core Entity Id
- 32111
- Source Entity Count
- 1
- Preferred Name
- Methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate
- Name En
- Pubchem Id
- 71307313
- Smiles Canonical
- CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
- Molecular Formula
- C14H14O5
- Molecular Weight
- 262.2610
- Inchikey
- DEHDOIFRZZNNNY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H14O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6,12,16H,1,5H2,2-3H3
- Isomeric Smiles
- CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6275
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl-2-(6-acetyl-5-hydroxy-2,3-dihydro-benzofuran-2-yl)propenoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
617722-56-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
617722-56-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184618
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184618
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-343227
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-343227
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL 2-(6-ACETYL-5-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-2-YL)PROP-2-ENOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL 2-(6-ACETYL-5-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-2-YL)PROP-2-ENOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-(6-acetyl-5-hydroxy-2,3-dihydrobenzofuran-2-yl)propenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(6-acetyl-5-hydroxy-2,3-dihydrobenzofuran-2-yl)propenoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
617722-56-2AKOS022184618DB-343227METHYL 2-(6-ACETYL-5-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-2-YL)PROP-2-ENOATEMethyl 2-(6-acetyl-5-hydroxy-2,3-dihydrobenzofuran-2-yl)propenoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034934
Tcmid
14112
Pub Chem
71307313
Tcmbank
TCMBANKIN016631
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O5/c1-7(14(17)18-3)12-5-9-4-11(16)10(8(2)15)6-13(9)19-12/h4,6,12,16H,1,5H2,2-3H3
Mol Wt
262.2609999999999
Smiles
CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
Mol Log P
1.6275
In Ch Ikey
DEHDOIFRZZNNNY-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.509
Num Hacceptors
5
Isomeric Smiles
CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
Canonical Smiles
CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)C(=O)OC)O
Herb Alias Names
617722-56-2Methyl 2-(6-acetyl-5-hydroxy-2,3-dihydrobenzofuran-2-yl)propenoateMETHYL 2-(6-ACETYL-5-HYDROXY-2,3-DIHYDRO-1-BENZOFURAN-2-YL)PROP-2-ENOATEAKOS022184618DB-343227
Molecular Weight
262.26 g/mol
Molecular Formula
C14H14O5
Molecular Formula
C14H14O5
Num Rotatable Bonds
3