Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18754
- Core Entity Id
- 24024
- Source Entity Count
- 1
- Preferred Name
- Ethyl protocatechuate
- Name En
- Pubchem Id
- 77547
- Smiles Canonical
- CCOC(=O)C1=CC(=C(C=C1)O)O
- Molecular Formula
- C9H10O4
- Molecular Weight
- 182.1750
- Inchikey
- KBPUBCVJHFXPOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
- Isomeric Smiles
- CCOC(=O)C1=CC(=C(C=C1)O)O
- Cas Id
- 3943-89-3
- Ob Score
- 35.7680
- Mol Logp
- 1.2745
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Protocatechuate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl protocatechuate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl protocatechuate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl protocatechuate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl protocatechuate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-Dihydroxybenzoic Acid Ethyl Ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzoic Acid Ethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3943-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3943-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4YGJ96WTBG
Role
alias
Source
HERB_v2
Preferred
No
Name
4YGJ96WTBG
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2057732
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2057732
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 3,4-dihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 3,4-dihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00002199
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002199
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocatechuic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatechuic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4YGJ96WTBG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4YGJ96WTBG
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroxybenzoic Acid Ethyl Ester3943-89-34YGJ96WTBGBenzoic acid, 3,4-dihydroxy-, ethyl esterDTXSID2057732Ethyl 3,4-dihydroxybenzoateMFCD00002199Protocatechuic acid ethyl esterUNII-4YGJ96WTBG
Cross References
Trusted external identifiers retained for this final record.
Cas
3943-89-3
Herb
HBIN025858HBIN025977HBIN025978
Npass
NPC226855
Tcmid
3361336383406537431
Tcmsp
MOL004666
Sym Map
SMIT06548
Pub Chem
77547
Tcmbank
TCMBANKIN061255
Etcm Ingredient
Ethyl protocatechuate
Itcmdb Generated
ITX-INGREDIENT-70B37A6EFF10
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3
Mol Wt
182.175
Cas Id
3943-89-3
Smiles
CCOC(=O)C1=CC(=C(C=C1)O)O
Mol Log P
1.2745
Version
v1,v2
In Ch Ikey
KBPUBCVJHFXPOC-UHFFFAOYSA-N
Ob Score
35.76835.7684435.76844006
Suppress
0
Num Hdonors
2
Drug Likeness
0.534
Num Hacceptors
4
Isomeric Smiles
CCOC(=O)C1=CC(=C(C=C1)O)O
Molecule Weight
182.19
Canonical Smiles
CCOC(=O)C1=CC(=C(C=C1)O)O
Herb Alias Names
Ethyl 3,4-dihydroxybenzoate3943-89-33,4-Dihydroxybenzoic Acid Ethyl EsterProtocatechuic acid ethyl esterBenzoic acid, 3,4-dihydroxy-, ethyl esterMFCD00002199UNII-4YGJ96WTBG4YGJ96WTBGDTXSID2057732
Molecular Weight
182.060
Molecular Weight
182.17
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Molecular Formula
C9H10O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.534