Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13203
- Core Entity Id
- 17843
- Source Entity Count
- 1
- Preferred Name
- Butane-2,3-diol 2-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 127027
- Smiles Canonical
- CC(C(C)OC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C10H20O7
- Molecular Weight
- 252.2630
- Inchikey
- ZLXYJEYKAQYNPV-OEUNVOOHSA-N
- Inchi
- InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3/t4?,5?,6-,7-,8+,9-,10-/m1/s1
- Isomeric Smiles
- CC(C(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.4278
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butane-2,3-diol 2-O--beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butane-2,3-diol 2-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butane-2,3-diol 2-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
146763-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
146763-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Glucopyranosyloxy-butanol-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Glucopyranosyloxy-butanol-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Gpxbt
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Gpxbt
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxybutan-2-yl hexopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxybutan-2-yl hexopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-beta-D-Glucopyranosyloxy-2-butanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-beta-D-Glucopyranosyloxy-2-butanol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70932905
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70932905
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-hydroxy-1-methylpropyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-hydroxy-1-methylpropyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Butane-2,3-diol 2-O--beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol146763-54-43-Glucopyranosyloxy-butanol-23-Gpxbt3-Hydroxybutan-2-yl hexopyranoside3-beta-D-Glucopyranosyloxy-2-butanolDTXSID70932905beta-D-Glucopyranoside, 2-hydroxy-1-methylpropyl
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019067
Npass
NPC329438
Tcmid
2777
Sym Map
SMIT14523
Pub Chem
127027
Etcm Ingredient
Butane-2,3-diol 2-O--beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-EF9E9B4F97B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H20O7/c1-4(12)5(2)16-10-9(15)8(14)7(13)6(3-11)17-10/h4-15H,3H2,1-2H3/t4?,5?,6-,7-,8+,9-,10-/m1/s1
Mol Wt
252.263
Mol Log P
-2.427799999999999
In Ch Ikey
ZLXYJEYKAQYNPV-OEUNVOOHSA-N
Num Hdonors
5
Drug Likeness
0.377
Num Hacceptors
7
Isomeric Smiles
CC(C(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC(C(C)OC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
3-beta-D-Glucopyranosyloxy-2-butanol146763-54-43-Gpxbt3-Glucopyranosyloxy-butanol-2beta-D-Glucopyranoside, 2-hydroxy-1-methylpropylDTXSID709329053-Hydroxybutan-2-yl hexopyranoside(2R,3R,4S,5S,6R)-2-(3-hydroxybutan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight
252.120
Molecular Formula
C10H20O7
Molecular Formula
C10H20O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.377