Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1027
- Core Entity Id
- 4337
- Source Entity Count
- 1
- Preferred Name
- 2,5-dihydroxyphenyl acetic acid methyl ester
- Name En
- Pubchem Id
- 19019488
- Smiles Canonical
- COC(=O)C(C1=CC(=CC=C1)O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- RVYFNXLEGMCKGN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8,10-11H,1H3
- Isomeric Smiles
- COC(=O)C(C1=CC(=CC=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5986
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5-Dihydroxyphenyl Acetic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dihydroxyphenyl Acetic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-dihydroxyphenyl acetic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dihydroxyphenyl acetic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dihydroxyphenyl acetic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Hydroxymandelic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxymandelic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
90721-46-3
Role
alias
Source
HERB_v2
Preferred
No
Name
90721-46-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS011495715
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS011495715
Role
alias
Source
HERB_v2
Preferred
No
Name
BS-12372
Role
alias
Source
HERB_v2
Preferred
No
Name
BS-12372
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-01246
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-01246
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD16693830
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD16693830
Role
alias
Source
itcmdb_public
Preferred
No
Name
RVYFNXLEGMCKGN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RVYFNXLEGMCKGN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5285160
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5285160
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl hydroxy(3-hydroxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl hydroxy(3-hydroxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxymandelic acid, methyl ester90721-46-3AKOS011495715BS-12372DA-01246MFCD16693830RVYFNXLEGMCKGN-UHFFFAOYSA-NSCHEMBL5285160methyl 2-hydroxy-2-(3-hydroxyphenyl)acetatemethyl hydroxy(3-hydroxyphenyl)acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004637
Tcmid
41098
Sym Map
SMIT20532
Pub Chem
19019488
Tcmbank
TCMBANKIN032451
Itcmdb Generated
ITX-INGREDIENT-58B74F49040E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O4/c1-13-9(12)8(11)6-3-2-4-7(10)5-6/h2-5,8,10-11H,1H3
Mol Wt
182.175
Smiles
COC(=O)C(C1=CC(=CC=C1)O)O
Mol Log P
0.5985999999999998
Version
v2
In Ch Ikey
RVYFNXLEGMCKGN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.657
Num Hacceptors
4
Isomeric Smiles
COC(=O)C(C1=CC(=CC=C1)O)O
Canonical Smiles
COC(=O)C(C1=CC(=CC=C1)O)O
Herb Alias Names
methyl 2-hydroxy-2-(3-hydroxyphenyl)acetate90721-46-3methyl hydroxy(3-hydroxyphenyl)acetateSCHEMBL5285160RVYFNXLEGMCKGN-UHFFFAOYSA-N3-Hydroxymandelic acid, methyl esterMFCD16693830AKOS011495715BS-12372DA-01246
Molecular Weight
182.17 g/mol
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
2