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
- 12215
- Core Entity Id
- 16745
- Source Entity Count
- 1
- Preferred Name
- Benzyl 2-hydroxy-6-methoxybenzoate
- Name En
- Pubchem Id
- 6430728
- Smiles Canonical
- COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- CGNJMCLXIMWKDY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3
- Isomeric Smiles
- COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
- Cas Id
- Ob Score
- 88.6788
- Mol Logp
- 2.7578
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl 2-Hydroxy-6-Methoxybenzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzyl 2-Hydroxy-6-Methoxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl 2-hydroxy-6-methoxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl 2-hydroxy-6-methoxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl 2-hydroxy-6-methoxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzyl 2-hydroxy-6-methoxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-hydroxy-6-methoxy-benzoic acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-methoxybenzoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
24474-71-3
Role
alias
Source
HERB_v2
Preferred
No
Name
24474-71-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040757784
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040757784
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-hydroxy-6-methoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-hydroxy-6-methoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451295
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL451295
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0256252
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0256252
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71399
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71399
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10374845
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10374845
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20424007
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20424007
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl 2-hydroxy-6-methoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl 2-hydroxy-6-methoxy-benzoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-6-methoxy-benzoic acid benzyl ester2-hydroxy-6-methoxybenzoic acid phenylmethyl ester24474-71-3AKOS040757784Benzyl 2-hydroxy-6-methoxybenzoic acidCHEMBL451295CS-0256252DA-71399DTXCID10374845DTXSID20424007phenylmethyl 2-hydroxy-6-methoxy-benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017838
Npass
NPC12694
Tcmid
2292
Tcmsp
MOL012170
Sym Map
SMIT12964
Pub Chem
6430728
Tcmbank
TCMBANKIN047841
Etcm Ingredient
Benzyl 2-hydroxy-6-methoxybenzoate
Itcmdb Generated
ITX-INGREDIENT-ECD56C1D4F77
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H14O4/c1-18-13-9-5-8-12(16)14(13)15(17)19-10-11-6-3-2-4-7-11/h2-9,16H,10H2,1H3
Mol Wt
258.273
Smiles
COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Mol Log P
2.757800000000001
Version
v1,v2
In Ch Ikey
CGNJMCLXIMWKDY-UHFFFAOYSA-N
Ob Score
88.67883988.6788392888.679
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02292.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.857
Num Hacceptors
4
Isomeric Smiles
COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Molecule Weight
258.29
Canonical Smiles
COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O
Herb Alias Names
24474-71-3DTXSID20424007CHEMBL451295DTXCID10374845AKOS040757784Benzyl 2-hydroxy-6-methoxybenzoic acidDA-71399CS-0256252
Molecular Weight
258.090
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.857