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
- 21439
- Core Entity Id
- 27016
- Source Entity Count
- 1
- Preferred Name
- Hexane-1,5-diol-1-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 12003173
- Smiles Canonical
- CC(CCCCOC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C12H24O7
- Molecular Weight
- 280.3170
- Inchikey
- TUWUCUHEEAQPQK-MQUIJDNUSA-N
- Inchi
- InChI=1S/C12H24O7/c1-7(14)4-2-3-5-18-12-11(17)10(16)9(15)8(6-13)19-12/h7-17H,2-6H2,1H3/t7?,8-,9-,10+,11-,12-/m1/s1
- Isomeric Smiles
- CC(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6460
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexane-1,5-diol-1-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexane-1,5-diol-1-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexane-1,5-diol-1-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(5-hydroxyhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(5-hydroxyhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyhexyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxyhexyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyhexyl glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxyhexyl glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
588719-41-9
Role
alias
Source
HERB_v2
Preferred
No
Name
588719-41-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734690
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734690
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Hexane-1,5-diol-1-O--beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-(5-hydroxyhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triol5-Hydroxyhexyl beta-D-glucopyranoside5-Hydroxyhexyl glucoside588719-41-9AKOS040734690
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029317
Tcmid
9512
Pub Chem
12003173
Etcm Ingredient
Hexane-1,5-diol-1-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-51300E1552A4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H24O7/c1-7(14)4-2-3-5-18-12-11(17)10(16)9(15)8(6-13)19-12/h7-17H,2-6H2,1H3/t7?,8-,9-,10+,11-,12-/m1/s1
Mol Wt
280.317
Mol Log P
-1.645999999999999
In Ch Ikey
TUWUCUHEEAQPQK-MQUIJDNUSA-N
Num Hdonors
5
Drug Likeness
0.355
Num Hacceptors
7
Isomeric Smiles
CC(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC(CCCCOC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
5-Hydroxyhexyl glucoside588719-41-95-Hydroxyhexyl beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-(5-hydroxyhexoxy)-6-(hydroxymethyl)oxane-3,4,5-triolAKOS040734690
Molecular Weight
280.150
Molecular Formula
C12H24O7
Molecular Formula
C12H24O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.355