Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30717
- Core Entity Id
- 37324
- Source Entity Count
- 1
- Preferred Name
- Propyl gallate
- Name En
- Pubchem Id
- 4947
- Smiles Canonical
- CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
- Molecular Formula
- C10H12O5
- Molecular Weight
- 212.2010
- Inchikey
- ZTHYODDOHIVTJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
- Isomeric Smiles
- CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3702
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Propyl Gallate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Propyl Gallate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Propyl gallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Propyl gallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
propyl gallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
propyl gallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
121-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
121-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid propyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid, propyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Propyl gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Propyl gallate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIPA 49
Role
alias
Source
itcmdb_public
Preferred
No
Name
NIPA 49
Role
alias
Source
HERB_v2
Preferred
No
Name
Nipagallin P
Role
alias
Source
HERB_v2
Preferred
No
Name
Nipagallin P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Progallin P
Role
alias
Source
itcmdb_public
Preferred
No
Name
Progallin P
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Propyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tenox PG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tenox PG
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
121-79-9Gallic acid propyl esterGallic acid, propyl esterN-Propyl gallateNIPA 49Nipagallin PProgallin PPropyl 3,4,5-trihydroxybenzoateTenox PG
Cross References
Trusted external identifiers retained for this final record.
Hit
C0328
Herb
HBIN040859
Npass
NPC304929
Tcmid
34472
Sym Map
SMIT26257
Pub Chem
4947
Tcmbank
TCMBANKIN013990
Drug Bank
DB12450
Etcm Ingredient
propyl gallate
Itcmdb Generated
ITX-INGREDIENT-22301DBDB34EITX-INGREDIENT-472A0B6D7BEF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3
Mol Wt
212.201
Smiles
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Mol Log P
1.3702
Version
v2
In Ch Ikey
ZTHYODDOHIVTJV-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.52
Num Hacceptors
5
Isomeric Smiles
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Canonical Smiles
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O
Herb Alias Names
121-79-9Propyl 3,4,5-trihydroxybenzoateN-Propyl gallateProgallin PGallic acid, propyl esterTenox PGNipagallin PGallic acid propyl esterNIPA 49
Molecular Weight
212.070
Molecular Weight
212.2 g/mol
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Molecular Formula
C10H12O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.520