Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2034
- Core Entity Id
- 5450
- Source Entity Count
- 1
- Preferred Name
- (2-hydroxyphenyl)methyl benzoate
- Name En
- Pubchem Id
- 12731045
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- NLKAKOQQZSQWMO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-9,15H,10H2
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
- Cas Id
- Ob Score
- 79.0260
- Mol Logp
- 2.7492
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2-Hydroxyphenyl)Methyl Benzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2-Hydroxyphenyl)Methyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2-hydroxyphenyl)methyl benzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2-hydroxyphenyl)methyl benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2-hydroxyphenyl)methyl benzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-hydroxyphenyl)methyl benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-hydroxybenzyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxybenzyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4469139
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4469139
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL336833
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL336833
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoic acid (2-hydroxybenzyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
benzoic acid (2-hydroxyphenyl)-methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoic acid (2-hydroxyphenyl)-methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoic acid (2-hydroxyphenyl)methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxybenzyl benzoateCHEMBL4469139SCHEMBL336833benzoic acid (2-hydroxybenzyl) esterbenzoic acid (2-hydroxyphenyl)-methyl esterbenzoic acid (2-hydroxyphenyl)methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005823
Npass
NPC164149
Tcmsp
MOL010945
Sym Map
SMIT11908
Pub Chem
12731045
Tcmbank
TCMBANKIN007602
Etcm Ingredient
(2-hydroxyphenyl)methyl benzoate
Itcmdb Generated
ITX-INGREDIENT-102D463D7511
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)10-17-14(16)11-6-2-1-3-7-11/h1-9,15H,10H2
Mol Wt
228.247
Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
Mol Log P
2.749200000000001
Version
v1,v2
In Ch Ikey
NLKAKOQQZSQWMO-UHFFFAOYSA-N
Ob Score
79.0259999879.026
Suppress
0
Num Hdonors
1
Drug Likeness
0.821
Num Hacceptors
3
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
Molecule Weight
228.26
Canonical Smiles
C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O
Herb Alias Names
2-hydroxybenzyl benzoateSCHEMBL336833CHEMBL4469139benzoic acid (2-hydroxyphenyl)-methyl ester
Molecular Weight
228.080
Molecular Weight
228.24 g/mol
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.821