ITCMDBv1
IngredientID 36435

Vicianin

C19H25NO10

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Relationship Network

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Herb: 11Ingredient: 1Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36435
Core Entity Id
43692
Source Entity Count
1
Preferred Name
Vicianin
Name En
Pubchem Id
656493
Smiles Canonical
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
Molecular Formula
C19H25NO10
Molecular Weight
427.4060
Inchikey
YYYCJNDALLBNEG-GNRUMFBNSA-N
Inchi
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.4689
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2830
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Vicianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vicianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vicianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vicianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
vicianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
155-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
155-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV2V
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LCV2V
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1O533C
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
C01870
Role
alias
Source
itcmdb_public
Preferred
No
Name
C01870
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:166510
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:166510
Role
alias
Source
HERB_v2
Preferred
No
Name
CQU61CXY3D
Role
alias
Source
TCMBank
Preferred
No
Name
NS00094440
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094440
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-VICIANIN
Role
alias
Source
HERB_v2
Preferred
No
Name
R-VICIANIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17387703
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17387703
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CQU61CXY3D
Role
alias
Source
TCMBank
Preferred
No
Name
VICIANIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
VICIANIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Vicianin
Role
alias
Source
TCMBank
Preferred
No
Name
lupulinoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile(2R)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile155-57-7AC1LCV2VAC1O533CBenzeneacetonitrile, alpha-((6-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl)oxy)-, (R)-C01870CHEBI:166510CQU61CXY3DNS00094440R-VICIANINSCHEMBL17387703UNII-CQU61CXY3DVICIANIN [MI]lupulinoside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047908
Npass
NPC83638
Tcmid
2244913101
Sym Map
SMIT18165
Pub Chem
656493
Tcmbank
TCMBANKIN016878TCMBANKIN058479
Etcm Ingredient
Vicianin
Itcmdb Generated
ITX-INGREDIENT-F32E1ADF843B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1
Mol Wt
427.4060000000001
Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
Mol Log P
-2.468919999999998
Version
v1,v2
In Ch Ikey
YYYCJNDALLBNEG-GNRUMFBNSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.283
Num Hacceptors
11
Isomeric Smiles
C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O
Canonical Smiles
C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
Herb Alias Names
R-VICIANIN155-57-7C01870(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrileAC1LCV2VVICIANIN [MI]SCHEMBL17387703CHEBI:166510NS00094440
Molecular Weight
427.150
Molecular Weight
427.4 g/mol
Molecular Formula
C19H25NO10
Molecular Formula
C19H25NO10
Molecular Formula
C19H25NO10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.283