Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 819
- Core Entity Id
- 4104
- Source Entity Count
- 1
- Preferred Name
- Ehretioside b
- Name En
- Pubchem Id
- 10425556
- Smiles Canonical
- C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CC#N
- Molecular Formula
- C14H17NO7
- Molecular Weight
- 311.2900
- Inchikey
- HVSMXONXCJBJIF-RKQHYHRCSA-N
- Inchi
- InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N
- Cas Id
- Ob Score
- 25.7917
- Mol Logp
- -1.3630
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-[4-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Acetonitrile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ehretioside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[4-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Acetonitrile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[4-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[4-hydroxy-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ehretioside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ehretioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ehretioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ehretioside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
156368-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
156368-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]ethanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-hydroxy-2-[(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-[4-hydroxy-2-[(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-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
2-[4-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]acetonitrile
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032962434
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962434
Role
alias
Source
HERB_v2
Preferred
No
Name
Ehretioside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ehretioside B
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10431
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10431
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385550-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385550-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[4-Hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Acetonitrile156368-84-22-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile2-(4-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]ethanenitrile2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]acetonitrile2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]acetonitrile2-[4-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]acetonitrileAKOS032962434FS-10431NCGC00385550-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004401HBIN024928
Npass
NPC170821
Tcmid
37089
Tcmsp
MOL011352
Sym Map
SMIT12271SMIT23715
Pub Chem
1042555645782873
Tcmbank
TCMBANKIN012128TCMBANKIN025545
Etcm Ingredient
2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile
Itcmdb Generated
ITX-INGREDIENT-741ABCFEEA2BITX-INGREDIENT-A77012569009
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H17NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-14,16-20H,3,6H2/t10-,11-,12+,13-,14-/m1/s1
Mol Wt
311.2900000000001
Smiles
C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CC#NCC1CC2=C(CC3C(O2)(CCC4(C3(C(=O)C=CC4(C)C)C)O)C)C(=O)O1
Mol Log P
-1.36302
Version
v1,v2v2
In Ch Ikey
HVSMXONXCJBJIF-RKQHYHRCSA-N
Ob Score
25.7917018725.79170225.792
Suppress
0
Num Hdonors
5
Drug Likeness
0.458
Num Hacceptors
8
Isomeric Smiles
C1=CC(=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC#N
Molecule Weight
311.32
Canonical Smiles
C1=CC(=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)CC#N
Herb Alias Names
Ehretioside B156368-84-2AKOS032962434NCGC00385550-01FS-104312-(-D-Glucopyranosyloxy)-4-hydroxybenzeneacetonitrile2-(4-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
Molecular Weight
311.100
Molecular Weight
311.29 g/mol360.4 g/mol
Molecular Formula
C14H17NO7
Molecular Formula
C14H17NO7C21H28O5
Molecular Formula
C14H17NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.458