Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3366
- Core Entity Id
- 6928
- Source Entity Count
- 1
- Preferred Name
- 3,4-dihydroxybenzenepropionic acid methyl ester
- Name En
- Pubchem Id
- 579668
- Smiles Canonical
- COC(=O)CCC1=CC(=C(C=C1)O)O
- Molecular Formula
- C10H12O4
- Molecular Weight
- 196.2020
- Inchikey
- NTULQOXXTCSEHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3
- Isomeric Smiles
- COC(=O)CCC1=CC(=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
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3, 4-Dihydroxybenzenepropionic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3, 4-Dihydroxybenzenepropionic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3, 4-dihydroxybenzenepropionic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxybenzenepropionic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dihydroxybenzenepropionic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(3,4-Dihydroxyphenyl)propionic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(3,4-Dihydroxyphenyl)propionic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3598-22-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3598-22-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanoic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanoic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3093470
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3093470
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50342200
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50342200
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrocinnamic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrocinnamic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(3,4-dihydroxyphenyl)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(3,4-dihydroxyphenyl)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NTULQOXXTCSEHM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NTULQOXXTCSEHM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3274537
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3274537
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl dihydrocaffeate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl dihydrocaffeate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3, 4-Dihydroxybenzenepropionic Acid Methyl Ester3-(3,4-Dihydroxyphenyl)propionic acid methyl ester3598-22-9Benzenepropanoic acid, 3,4-dihydroxy-, methyl esterCHEMBL3093470DTXSID50342200Hydrocinnamic acid, 3,4-dihydroxy-, methyl esterMethyl 3-(3,4-dihydroxyphenyl)propanoateNTULQOXXTCSEHM-UHFFFAOYSA-NSCHEMBL3274537methyl dihydrocaffeate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007389
Npass
NPC148969
Tcmid
40846
Sym Map
SMIT20925
Pub Chem
579668
Tcmbank
TCMBANKIN015026
Itcmdb Generated
ITX-INGREDIENT-479A99CF901A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6,11-12H,3,5H2,1H3
Mol Wt
196.202
Smiles
COC(=O)CCC1=CC(=C(C=C1)O)O
Mol Log P
1.2034
Version
v2
In Ch Ikey
NTULQOXXTCSEHM-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.563
Num Hacceptors
4
Isomeric Smiles
COC(=O)CCC1=CC(=C(C=C1)O)O
Canonical Smiles
COC(=O)CCC1=CC(=C(C=C1)O)O
Herb Alias Names
3598-22-9Methyl 3-(3,4-dihydroxyphenyl)propanoate3-(3,4-Dihydroxyphenyl)propionic acid methyl esterBenzenepropanoic acid, 3,4-dihydroxy-, methyl esterCHEMBL3093470methyl dihydrocaffeateHydrocinnamic acid, 3,4-dihydroxy-, methyl esterSCHEMBL3274537DTXSID50342200NTULQOXXTCSEHM-UHFFFAOYSA-N
Molecular Weight
196.2 g/mol
Molecular Formula
C10H12O4
Molecular Formula
C10H12O4
Num Rotatable Bonds
3