Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4603
- Core Entity Id
- 8306
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-4-propoxybenzaldehyde
- Name En
- Pubchem Id
- 592110
- Smiles Canonical
- CCCOC1=C(C=C(C=C1)C=O)OC
- Molecular Formula
- C11H14O3
- Molecular Weight
- 194.2300
- Inchikey
- YUWQIFGCZPFOAL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3
- Isomeric Smiles
- CCCOC1=C(C=C(C=C1)C=O)OC
- Cas Id
- 57695-98-4
- Ob Score
- 45.4180
- Mol Logp
- 2.2965
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy-4-Propoxybenzaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxy-4-Propoxybenzaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxy-4-propoxybenzaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-4-propoxybenzaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-4-propoxybenzaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-METHOXY-4-N-PROPOXYBENZALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHOXY-4-N-PROPOXYBENZALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-4-propoxy-benzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methoxy-4-propoxy-benzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-propoxybenzaldehyd
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methoxy-4-propoxybenzaldehyd
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-4-propoxy-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-4-propyloxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-4-propyloxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(propyloxy)-3-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(propyloxy)-3-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
57695-98-4
Role
alias
Source
TCMBank
Preferred
No
Name
57695-98-4
Role
alias
Source
HERB_v2
Preferred
No
Name
57695-98-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00189329
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00189329
Role
alias
Source
itcmdb_public
Preferred
No
Name
SBB000330
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2742570
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2742570
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vanillin, propyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Vanillin, propyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01793726
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-METHOXY-4-N-PROPOXYBENZALDEHYDE3-Methoxy-4-propoxy-benzaldehyde3-Methoxy-4-propoxybenzaldehyd3-methoxy-4-propyloxybenzaldehyde4-(propyloxy)-3-methoxybenzaldehyde57695-98-4MFCD00189329SBB000330SCHEMBL2742570Vanillin, propyl etherZINC01793726
Cross References
Trusted external identifiers retained for this final record.
Cas
57695-98-4
Herb
HBIN008809
Tcmsp
MOL011090
Sym Map
SMIT12040
Pub Chem
592110
Tcmbank
TCMBANKIN022074
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3
Mol Wt
194.23
Cas Id
57695-98-4
Smiles
CCCOC1=C(C=C(C=C1)C=O)OC
Mol Log P
2.2965
Version
v1,v2
In Ch Ikey
YUWQIFGCZPFOAL-UHFFFAOYSA-N
Ob Score
45.41845.4182085345.418209
Suppress
0
Num Hdonors
0
Drug Likeness
0.675
Num Hacceptors
3
Isomeric Smiles
CCCOC1=C(C=C(C=C1)C=O)OC
Molecule Weight
194.25
Canonical Smiles
CCCOC1=C(C=C(C=C1)C=O)OC
Herb Alias Names
57695-98-43-Methoxy-4-propoxy-benzaldehydeMFCD001893294-(propyloxy)-3-methoxybenzaldehydeVanillin, propyl ether3-METHOXY-4-N-PROPOXYBENZALDEHYDE3-Methoxy-4-propoxybenzaldehydSCHEMBL27425703-methoxy-4-propyloxybenzaldehyde
Molecular Weight
194.23
Molecular Formula
C11H14O3
Molecular Formula
C11H14O3
Num Rotatable Bonds
5