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
- 7440
- Core Entity Id
- 11450
- Source Entity Count
- 1
- Preferred Name
- 6-acetyl-5-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran
- Name En
- Pubchem Id
- 14887260
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=C(C(=C2)O)C(=O)C
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- JYAXBEAUMFLFQK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3
- Isomeric Smiles
- CC(=C)C1CC2=CC(=C(C=C2O1)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4744
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-acetyl-5-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-acetyl-5-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-acetyl-5-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012164
Tcmid
418
Pub Chem
14887260
Tcmbank
TCMBANKIN000324
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O3/c1-7(2)12-5-9-4-11(15)10(8(3)14)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3
Mol Wt
218.252
Smiles
CC(=C)C1CC2=C(O1)C=C(C(=C2)O)C(=O)C
Mol Log P
2.474400000000001
In Ch Ikey
JYAXBEAUMFLFQK-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.612
Num Hacceptors
3
Isomeric Smiles
CC(=C)C1CC2=CC(=C(C=C2O1)C(=O)C)O
Canonical Smiles
CC(=C)C1CC2=CC(=C(C=C2O1)C(=O)C)O
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
2