Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26358
- Core Entity Id
- 32488
- Source Entity Count
- 1
- Preferred Name
- Methyl protocatechuate
- Name En
- Pubchem Id
- 287064
- Smiles Canonical
- COC(=O)C1=CC(=C(C=C1)O)O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- CUFLZUDASVUNOE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
- Isomeric Smiles
- COC(=O)C1=CC(=C(C=C1)O)O
- Cas Id
- 2150-43-8
- Ob Score
- 38.1856
- Mol Logp
- 0.8844
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Protocatechuate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl protocatechuate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl protocatechuate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2150-43-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2150-43-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxybenzoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxybenzoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4-dihydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
MDHB
Role
alias
Source
itcmdb_public
Preferred
No
Name
MDHB
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3,4-dihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3,4-dihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-146458
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-146458
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protocatechuic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Protocatechuic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3,4-bis(oxidanyl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3,4-bis(oxidanyl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3,4-dihydroxybenzoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxy methyl benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
NSC146458
Role
alias
Source
TCMBank
Preferred
No
Name
ST5411547
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00405329
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2150-43-83,4-Dihydroxybenzoic acid methyl esterBenzoic acid, 3,4-dihydroxy-, methyl esterMDHBMethyl 3,4-dihydroxybenzoateNSC-146458Protocatechuic acid, methyl estermethyl 3,4-bis(oxidanyl)benzoate3,4-dihydroxy methyl benzoateNSC146458ST5411547ZINC00405329
Cross References
Trusted external identifiers retained for this final record.
Cas
2150-43-8
Herb
HBIN035396HBIN007407HBIN034978HBIN040910
Npass
NPC158654
Tcmid
17953368754075042660
Tcmsp
MOL003503
Sym Map
SMIT05562
Pub Chem
287064
Tcmbank
TCMBANKIN061402
Etcm Ingredient
Methyl 3,4-dihydroxybenzoate
Itcmdb Generated
ITX-INGREDIENT-91A8B98E9B3B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
Mol Wt
168.148
Cas Id
2150-43-8
Smiles
COC(=O)C1=CC(=C(C=C1)O)O
Mol Log P
0.8843999999999996
Version
v1,v2
In Ch Ikey
CUFLZUDASVUNOE-UHFFFAOYSA-N
Ob Score
38.185633538.186
Suppress
0
Num Hdonors
2
Drug Likeness
0.482
Num Hacceptors
4
Isomeric Smiles
COC(=O)C1=CC(=C(C=C1)O)O
Molecule Weight
168.16
Canonical Smiles
COC(=O)C1=CC(=C(C=C1)O)O
Herb Alias Names
Methyl 3,4-dihydroxybenzoate2150-43-83,4-Dihydroxybenzoic acid methyl esterProtocatechuic acid, methyl esterProtocatechuic Acid Methyl EsterBenzoic acid, 3,4-dihydroxy-, methyl esterNSC-146458MDHBmethyl 3,4-bis(oxidanyl)benzoate
Molecular Weight
168.040
Molecular Weight
168.15 g/mol
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.482