Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29574
- Core Entity Id
- 36055
- Source Entity Count
- 1
- Preferred Name
- P-glucosyloxymandelonitrile
- Name En
- Pubchem Id
- 441465
- Smiles Canonical
- C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H17NO7
- Molecular Weight
- 311.2900
- Inchikey
- RSMOYVJMDHSTEV-MXNNCRBYSA-N
- Inchi
- InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9?,10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- 12.1157
- Mol Logp
- -1.5777
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Glucosyloxymandelonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-glucosyloxymandelonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-glucosyloxymandelonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-Glucosyloxymandelonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
p-Glucosyloxymandelonitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
22660-95-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
22660-95-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9B7V
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9B7V
Role
alias
Source
HERB_v2
Preferred
No
Name
C08330
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08330
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10626
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10626
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331581
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331581
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108668
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108668
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-glucosyloxymandelonitrile
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile2-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile22660-95-3AC1L9B7VC08330CHEBI:10626DTXSID80331581Q27108668
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039394
Tcmid
8755
Tcmsp
MOL005404
Sym Map
SMIT01074
Pub Chem
441465
Tcmbank
TCMBANKIN006703
Etcm Ingredient
p-Glucosyloxymandelonitrile
Itcmdb Generated
ITX-INGREDIENT-E9CAFC955802
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H17NO7/c15-5-9(17)7-1-3-8(4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9?,10-,11-,12+,13-,14-/m1/s1
Mol Wt
311.29
Smiles
C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-1.577720000000001
Version
v1,v2
In Ch Ikey
RSMOYVJMDHSTEV-MXNNCRBYSA-N
Ob Score
12.1157415412.11574212.116
Suppress
0
Num Hdonors
5
Drug Likeness
0.419
Num Hacceptors
8
Isomeric Smiles
C1=CC(=CC=C1C(C#N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecule Weight
298.37
Canonical Smiles
C1=CC(=CC=C1C(C#N)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
22660-95-3C083302-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrileAC1L9B7VCHEBI:10626DTXSID80331581Q271086682-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]acetonitrile
Molecular Weight
298.140
Molecular Weight
311.29 g/mol
Molecule Formula
C14H17NO7
Molecular Formula
C15H22O6
Molecular Formula
C14H17NO7
Molecular Formula
C14H17NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.494