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
- 4509
- Core Entity Id
- 8201
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxybenzyl-1-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 91611306
- Smiles Canonical
- C1=CC(=CC(=C1)O)COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C13H18O7
- Molecular Weight
- 286.2800
- Inchikey
- PNRKIXSZTUCIJN-UJPOAAIJSA-N
- Inchi
- InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
- Isomeric Smiles
- C1=CC(=CC(=C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2913
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxybenzyl-1-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-hydroxybenzyl-1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxybenzyl-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-((3-hydroxybenzyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-((3-hydroxybenzyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-Hydroxyphenyl)methyl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3-Hydroxyphenyl)methyl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-Hydroxyphenyl)methyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-Hydroxyphenyl)methyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
143995-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
143995-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701263406
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701263406
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Hydroxybenzyl-1-O--beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-((3-hydroxybenzyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(3-Hydroxyphenyl)methyl I(2)-D-glucopyranoside(3-Hydroxyphenyl)methyl beta-D-glucopyranoside143995-98-6DTXSID701263406
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008697
Npass
NPC99823
Tcmid
9839
Pub Chem
91611306
Etcm Ingredient
3-Hydroxybenzyl-1-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-33AFB15D6DC1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-2-1-3-8(15)4-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Mol Wt
286.28
Mol Log P
-1.2913
In Ch Ikey
PNRKIXSZTUCIJN-UJPOAAIJSA-N
Num Hdonors
5
Drug Likeness
0.467
Num Hacceptors
7
Isomeric Smiles
C1=CC(=CC(=C1)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
C1=CC(=CC(=C1)O)COC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
143995-98-6DTXSID701263406(3-Hydroxyphenyl)methyl beta-D-glucopyranoside(3-Hydroxyphenyl)methyl I(2)-D-glucopyranoside(2R,3R,4S,5S,6R)-2-((3-hydroxybenzyl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Molecular Weight
286.110
Molecular Formula
C13H18O7
Molecular Formula
C13H18O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.467