Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12213
- Core Entity Id
- 16743
- Source Entity Count
- 1
- Preferred Name
- Benzyl 2beta-o-d-glucopyranosyl-3,6-dimethoxy-benzoate
- Name En
- Pubchem Id
- 11510697
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C22H26O10
- Molecular Weight
- 450.4400
- Inchikey
- HAFWYMPNXJQEEQ-QKYBYQKWSA-N
- Inchi
- InChI=1S/C22H26O10/c1-28-14-7-4-8-15(29-2)17(14)21(27)30-11-12-5-3-6-13(9-12)31-22-20(26)19(25)18(24)16(10-23)32-22/h3-9,16,18-20,22-26H,10-11H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2395
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl 2-beta-O-D-glucopyranosyl-3,6-dimethoxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl 2beta-o-d-glucopyranosyl-3,6-dimethoxy-benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl 2beta-o-d-glucopyranosyl-3,6-dimethoxy-benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Benzyl 2-beta-O-D-glucopyranosyl-3,6-dimethoxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017836
Tcmid
2289
Pub Chem
11510697
Etcm Ingredient
Benzyl 2-beta-O-D-glucopyranosyl-3,6-dimethoxybenzoate
Itcmdb Generated
ITX-INGREDIENT-FE315BD7E6B5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O10/c1-28-14-7-4-8-15(29-2)17(14)21(27)30-11-12-5-3-6-13(9-12)31-22-20(26)19(25)18(24)16(10-23)32-22/h3-9,16,18-20,22-26H,10-11H2,1-2H3/t16-,18-,19+,20-,22-/m1/s1
Mol Wt
450.4400000000001
Mol Log P
0.2394999999999997
In Ch Ikey
HAFWYMPNXJQEEQ-QKYBYQKWSA-N
Num Hdonors
4
Drug Likeness
0.413
Num Hacceptors
10
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
COC1=C(C(=CC=C1)OC)C(=O)OCC2=CC(=CC=C2)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
448.170
Molecular Formula
C23H28O9
Molecular Formula
C22H26O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.435