IngredientID 7438
6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran
C13H14O4
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7438
- Core Entity Id
- 11448
- Source Entity Count
- 1
- Preferred Name
- 6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran
- Name En
- Pubchem Id
- 60099133
- Smiles Canonical
- CC(=O)C1=CC2=C(CC(O2)C(=C)CO)C=C1O
- Molecular Formula
- C13H14O4
- Molecular Weight
- 234.2510
- Inchikey
- BNKGDEQDLRZJFW-LBPRGKRZSA-N
- Inchi
- InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-11(16)10(8(2)15)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1
- Isomeric Smiles
- CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4468
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetyl-5-hydroxy-2-(1-hydroxy-2-propenyl)-2,3-dihydrobenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C13H14O4
Role
alias
Source
HERB_v2
Preferred
No
Name
C13H14O4
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C13H14O4
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012162
Tcmid
416
Pub Chem
60099133
Tcmbank
TCMBANKIN017880
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O4/c1-7(6-14)12-4-9-3-11(16)10(8(2)15)5-13(9)17-12/h3,5,12,14,16H,1,4,6H2,2H3/t12-/m0/s1
Mol Wt
234.2509999999999
Smiles
CC(=O)C1=CC2=C(CC(O2)C(=C)CO)C=C1O
Mol Log P
1.4468
In Ch Ikey
BNKGDEQDLRZJFW-LBPRGKRZSA-N
Num Hdonors
2
Drug Likeness
0.613
Num Hacceptors
4
Isomeric Smiles
CC(=O)C1=C(C=C2C[C@H](OC2=C1)C(=C)CO)O
Canonical Smiles
CC(=O)C1=C(C=C2CC(OC2=C1)C(=C)CO)O
Herb Alias Names
C13H14O4
Molecular Formula
C13H14O4
Molecular Formula
C13H14O4
Num Rotatable Bonds
3