Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12212
- Core Entity Id
- 16741
- Source Entity Count
- 1
- Preferred Name
- Benzyl 2,6-methoxybenzoate
- Name En
- Pubchem Id
- 370912
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
- Molecular Formula
- C16H16O4
- Molecular Weight
- 272.3000
- Inchikey
- PKIYLOACOOWBCU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
- Cas Id
- Ob Score
- 67.3050
- Mol Logp
- 3.0608
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl 2,6-Methoxybenzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Benzyl 2,6-methoxybenzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl 2,6-methoxybenzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
34328-54-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
34328-54-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Dimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2,6-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2,6-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2,6-dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2,6-dimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491794
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491794
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00327305
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00327305
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC644650
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC644650
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethoxybenzoic acid benzyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-dimethoxybenzoic acid phenylmethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-138233
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_015130
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01629268
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethyl 2,6-dimethoxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
34328-54-66-Dimethoxybenzoate6-Dimethoxybenzoic acidBenzyl 2Benzyl 2,6-dimethoxybenzoateBenzyl 2,6-dimethoxybenzoic acidCHEMBL491794DTXSID00327305NSC6446502,6-dimethoxybenzoic acid benzyl ester2,6-dimethoxybenzoic acid phenylmethyl esterAIDS-138233NCI60_015130ZINC01629268phenylmethyl 2,6-dimethoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017835HBIN017834
Npass
NPC264428
Tcmid
2283
Tcmsp
MOL012169
Sym Map
SMIT12963
Pub Chem
370912
Tcmbank
TCMBANKIN061457
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H16O4/c1-18-13-9-6-10-14(19-2)15(13)16(17)20-11-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3
Mol Wt
272.3
Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Mol Log P
3.060800000000001
Version
v1,v2
In Ch Ikey
PKIYLOACOOWBCU-UHFFFAOYSA-N
Ob Score
67.30567.305414
Suppress
0
Num Hdonors
0
Drug Likeness
0.785
Num Hacceptors
4
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Molecule Weight
272.32
Canonical Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC=CC=C2
Herb Alias Names
Benzyl 2,6-dimethoxybenzoate34328-54-6DTXSID00327305NSC644650Benzyl 26-Dimethoxybenzoate6-Dimethoxybenzoic acidCHEMBL491794Benzyl 2,6-dimethoxybenzoic acid
Molecular Weight
272.29 g/mol
Molecular Formula
C16H16O4
Molecular Formula
C16H16O4
Num Rotatable Bonds
5