Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12217
- Core Entity Id
- 16747
- Source Entity Count
- 1
- Preferred Name
- Benzyl 2-o-beta-d-glucopyranosyl-2,6-dihydroxy-benzoate
- Name En
- Pubchem Id
- 636610
- Smiles Canonical
- C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C20H22O9
- Molecular Weight
- 406.3870
- Inchikey
- GTFARABJCNHOHO-UVNCQSPWSA-N
- Inchi
- InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2/t14-,16-,17+,18-,20-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0721
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benzyl 2-O--beta-D-glucopyranosyl-2,6-dihydroxybenzoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benzyl 2-o-beta-d-glucopyranosyl-2,6-dihydroxy-benzoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benzyl 2-o-beta-d-glucopyranosyl-2,6-dihydroxy-benzoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
403857-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
403857-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762840
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762840
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-hydroxy-6-(??-glucosyloxy)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl 2-hydroxy-6-(??-glucosyloxy)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-hydroxy-6-(beta-glucosyloxy)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzyl 2-hydroxy-6-(beta-glucosyloxy)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3092661
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3092661
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201199565
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201199565
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenylmethyl 2-(I(2)-D-glucopyranosyloxy)-6-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenylmethyl 2-(I(2)-D-glucopyranosyloxy)-6-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzoic acid, 2-(beta-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
benzoic acid, 2-(beta-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Benzyl 2-O--beta-D-glucopyranosyl-2,6-dihydroxybenzoate403857-21-6AKOS040762840Benzyl 2-hydroxy-6-(??-glucosyloxy)benzoateBenzyl 2-hydroxy-6-(beta-glucosyloxy)benzoateCHEMBL3092661DTXSID201199565Phenylmethyl 2-(I(2)-D-glucopyranosyloxy)-6-hydroxybenzoatebenzoic acid, 2-(beta-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl esterbenzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017840
Npass
NPC302989
Tcmid
2288
Pub Chem
636610
Etcm Ingredient
Benzyl 2-O--beta-D-glucopyranosyl-2,6-dihydroxybenzoate
Itcmdb Generated
ITX-INGREDIENT-6CBA9B931A03
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O9/c21-9-14-16(23)17(24)18(25)20(29-14)28-13-8-4-7-12(22)15(13)19(26)27-10-11-5-2-1-3-6-11/h1-8,14,16-18,20-25H,9-10H2/t14-,16-,17+,18-,20-/m1/s1
Mol Wt
406.3870000000001
Mol Log P
-0.072100000000001
In Ch Ikey
GTFARABJCNHOHO-UVNCQSPWSA-N
Num Hdonors
5
Drug Likeness
0.416
Num Hacceptors
9
Isomeric Smiles
C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=C(C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
403857-21-6benzyl 2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoateBenzyl 2-hydroxy-6-(beta-glucosyloxy)benzoatebenzoic acid, 2-(beta-D-glucopyranosyloxy)-6-hydroxy-, phenylmethyl esterCHEMBL3092661DTXSID201199565AKOS040762840Benzyl 2-hydroxy-6-(??-glucosyloxy)benzoatePhenylmethyl 2-(I(2)-D-glucopyranosyloxy)-6-hydroxybenzoate
Molecular Weight
406.130
Molecular Formula
C20H22O9
Molecular Formula
C20H22O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.416