Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24884
- Core Entity Id
- 30854
- Source Entity Count
- 1
- Preferred Name
- Lotaustralin
- Name En
- Pubchem Id
- 441467
- Smiles Canonical
- CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C11H19NO6
- Molecular Weight
- 261.2740
- Inchikey
- WEWBWVMTOYUPHH-QHAQEBJBSA-N
- Inchi
- InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1
- Isomeric Smiles
- CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5048
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lotaustralin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lotaustralin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lotaustralin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lotaustralin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R)
Role
alias
Source
itcmdb_public
Preferred
No
Name
.BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R)
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
534-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
534-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C08334
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08334
Role
alias
Source
HERB_v2
Preferred
No
Name
P588137A94
Role
alias
Source
itcmdb_public
Preferred
No
Name
P588137A94
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P588137A94
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P588137A94
Role
alias
Source
HERB_v2
Preferred
No
Name
lotaustralin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile.BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R)2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside534-67-8BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-C08334P588137A94UNII-P588137A94
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033567
Npass
NPC273254
Tcmid
12997
Tcm Id
1201017341
Pub Chem
441467
Tcmbank
TCMBANKIN006937
Etcm Ingredient
Lotaustralin
Itcmdb Generated
ITX-INGREDIENT-57F18B3D2458
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1
Mol Wt
261.274
Smiles
CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-1.50482
In Ch Ikey
WEWBWVMTOYUPHH-QHAQEBJBSA-N
Num Hdonors
4
Drug Likeness
0.485
Num Hacceptors
7
Isomeric Smiles
CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
534-67-8UNII-P588137A94(2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrileP588137A94C083342-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside.BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R)Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-
Molecular Weight
261.120
Molecular Weight
261.27 g/mol
Molecular Formula
C11H19NO6
Molecular Formula
C11H19NO6
Molecular Formula
C11H19NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.485