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
- 32429
- Core Entity Id
- 39237
- Source Entity Count
- 1
- Preferred Name
- Sambunigrin
- Name En
- Pubchem Id
- 91434
- Smiles Canonical
- C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H17NO6
- Molecular Weight
- 295.2910
- Inchikey
- ZKSZEJFBGODIJW-YOVYLDAJSA-N
- Inchi
- InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- 11.4200
- Mol Logp
- -0.9322
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sambunigrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sambunigrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sambunigrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sambunigrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sambunigrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sambunigrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
西洋接骨木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI YANG JIE GU MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Elder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-Sambunigrin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-Sambunigrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Mandelonitrile beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Mandelonitrile beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
99-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
9UZJ2ZO1HS
Role
alias
Source
HERB_v2
Preferred
No
Name
9UZJ2ZO1HS
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27761
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27761
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Prunasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Prunasin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9UZJ2ZO1HS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9UZJ2ZO1HS
Role
alias
Source
itcmdb_public
Preferred
No
Name
sambunigrin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西洋接骨木XI YANG JIE GU MUBlack Elder(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile(2S)-Sambunigrin(S)-Mandelonitrile beta-D-glucoside(S)-prunasin99-19-49UZJ2ZO1HSCHEBI:27761L-PrunasinUNII-9UZJ2ZO1HS
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042936
Npass
NPC173696
Tcmid
19211
Tcmsp
MOL006222
Sym Map
SMIT07874
Pub Chem
91434
Tcmbank
TCMBANKIN047883
Etcm Ingredient
Sambunigrin
Itcmdb Generated
ITX-INGREDIENT-E75E8624D109
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1
Mol Wt
295.291
Mol Log P
-0.93222
Version
v1,v2
In Ch Ikey
ZKSZEJFBGODIJW-YOVYLDAJSA-N
Ob Score
11.4211.42010211.42010245
Suppress
0
Tcm Name
西洋接骨木
Tcm Name2
XI YANG JIE GU MU
Mol2 Path
/TCM_database/2007_3d_all/19226.mol2
Reference
5217
Num Hdonors
4
Tcm Name En
Black Elder
Drug Likeness
0.565
Num Hacceptors
7
Isomeric Smiles
C1=CC=C(C=C1)[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecule Weight
295.32
Canonical Smiles
C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
(S)-prunasin99-19-4L-Prunasin(2S)-Sambunigrin(S)-Mandelonitrile beta-D-glucosideUNII-9UZJ2ZO1HS9UZJ2ZO1HS(2S)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrileCHEBI:27761
Molecular Weight
295.110
Molecular Weight
295.29 g/mol
Molecular Formula
C14H17NO6
Molecular Formula
C14H17NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.565