Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18731
- Core Entity Id
- 23998
- Source Entity Count
- 1
- Preferred Name
- Ethyl-m-digallate
- Name En
- Pubchem Id
- 5317255
- Smiles Canonical
- CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
- Molecular Formula
- C16H14O9
- Molecular Weight
- 350.2790
- Inchikey
- NWBKRKSLGGHRGD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O9/c1-2-24-16(23)8-3-4-9(17)14(12(8)20)25-15(22)7-5-10(18)13(21)11(19)6-7/h3-6,17-21H,2H2,1H3
- Isomeric Smiles
- CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6105
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl-m-digallate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl-m-digallate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl-m-digallate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ethyl-m-digallate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025948
Npass
NPC89839
Tcmid
7457
Pub Chem
5317255
Tcmbank
TCMBANKIN025244
Etcm Ingredient
Ethyl-m-digallate
Itcmdb Generated
ITX-INGREDIENT-73B765C01A95
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O9/c1-2-24-16(23)8-3-4-9(17)14(12(8)20)25-15(22)7-5-10(18)13(21)11(19)6-7/h3-6,17-21H,2H2,1H3
Mol Wt
350.2790000000001
Smiles
CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
Mol Log P
1.610500000000001
In Ch Ikey
NWBKRKSLGGHRGD-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.314
Num Hacceptors
9
Isomeric Smiles
CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
Canonical Smiles
CCOC(=O)C1=C(C(=C(C=C1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O
Herb Alias Names
ethyl 2,4-dihydroxy-3-((3,4,5-trihydroxybenzoyl)oxy)-benzoate
Molecular Weight
350.060
Molecular Formula
C16H14O9
Molecular Formula
C16H14O9
Molecular Formula
C16H14O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.314