Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26053
- Core Entity Id
- 32149
- Source Entity Count
- 1
- Preferred Name
- Methyl-3-(2,4-dihydroxy phenyl)propanoate
- Name En
- Pubchem Id
- 12112140
- Smiles Canonical
- COC(=O)CCC1=C(C=C(C=C1)O)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- AGDUPZONPGNRJL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2,4,6,11-12H,3,5H2,1H3
- Isomeric Smiles
- COC(=O)CCC1=C(C=C(C=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2034
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-3-(2,4-dihydroxy phenyl)propanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-3-(2,4-dihydroxy phenyl)propanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl- 3-(2,4- dihydroxy phenyl)propanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17422-90-1
Role
alias
Source
HERB_v2
Preferred
No
Name
17422-90-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015999003
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015999003
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, 2,4-dihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, 2,4-dihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-09275
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-09275
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00477778
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00477778
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD19441070
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD19441070
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(2,4-dihydroxyphenyl)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(2,4-dihydroxyphenyl)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(2,4-dihydroxyphenyl)propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl3-(2,4-dihydroxyphenyl)propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4942431
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4942431
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
methyl- 3-(2,4- dihydroxy phenyl)propanoate17422-90-1AKOS015999003Benzenepropanoic acid, 2,4-dihydroxy-, methyl esterDA-09275DTXSID00477778MFCD19441070Methyl 3-(2,4-dihydroxyphenyl)propanoateMethyl 3-(2,4-dihydroxyphenyl)propionateMethyl3-(2,4-dihydroxyphenyl)propionateSCHEMBL4942431
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034972
Tcmid
42280
Pub Chem
12112140
Tcmbank
TCMBANKIN005925
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2,4,6,11-12H,3,5H2,1H3
Mol Wt
196.202
Smiles
COC(=O)CCC1=C(C=C(C=C1)O)O
Mol Log P
1.2034
In Ch Ikey
AGDUPZONPGNRJL-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.713
Num Hacceptors
4
Isomeric Smiles
COC(=O)CCC1=C(C=C(C=C1)O)O
Canonical Smiles
COC(=O)CCC1=C(C=C(C=C1)O)O
Herb Alias Names
17422-90-1Methyl 3-(2,4-dihydroxyphenyl)propionateMethyl 3-(2,4-dihydroxyphenyl)propanoateBenzenepropanoic acid, 2,4-dihydroxy-, methyl esterMFCD19441070SCHEMBL4942431DTXSID00477778AKOS015999003Methyl3-(2,4-dihydroxyphenyl)propionateDA-09275
Molecular Weight
196.2 g/mol
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
3