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
- 6588
- Core Entity Id
- 10501
- Source Entity Count
- 1
- Preferred Name
- 5,6-dimethoxy-2-isopropenylbenzofuran
- Name En
- Pubchem Id
- 23955903
- Smiles Canonical
- CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- QKZBZZKLSFFYAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3
- Isomeric Smiles
- CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4831
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,6-dimethoxy-2-isopropenylbenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dimethoxy-2-isopropenylbenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6-dimethoxy-2-isopropenylbenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
34293-09-9
Role
alias
Source
HERB_v2
Preferred
No
Name
34293-09-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuran
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025288293
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025288293
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001562
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001562
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
34293-09-95,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuranAKOS025288293MEGxp0_001562
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011141
Tcmid
6254
Pub Chem
23955903
Tcmbank
TCMBANKIN048182
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O3/c1-8(2)10-5-9-6-12(14-3)13(15-4)7-11(9)16-10/h5-7H,1H2,2-4H3
Mol Wt
218.252
Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC
Mol Log P
3.483100000000003
In Ch Ikey
QKZBZZKLSFFYAH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06255.mol2
Reference
4536
Num Hdonors
0
Drug Likeness
0.79
Num Hacceptors
3
Isomeric Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC
Canonical Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)OC)OC
Herb Alias Names
34293-09-95,6-dimethoxy-2-prop-1-en-2-yl-1-benzofuranMEGxp0_001562AKOS025288293
Molecular Weight
218.25 g/mol
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
3