ITCMDBv1
IngredientID 34661

Taxiphyllin

C14H17NO7

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34661
Core Entity Id
41718
Source Entity Count
1
Preferred Name
Taxiphyllin
Name En
Pubchem Id
107721
Smiles Canonical
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
Molecular Formula
C14H17NO7
Molecular Weight
311.2900
Inchikey
NVLTYOJHPBMILU-GMDXDWKASA-N
Inchi
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)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+/m0/s1
Isomeric Smiles
C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.2266
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.4650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Taxiphyllin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taxiphyllin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taxiphyllin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海韭菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI JIU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shore Podgrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-hydroxymandelonitrile beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-4-hydroxymandelonitrile beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-p-Hydroxymandelonitrile-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-p-Hydroxymandelonitrile-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
21401-21-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
21401-21-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C14H17NO7
Role
alias
Source
HERB_v2
Preferred
No
Name
C14H17NO7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16267
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16267
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70175673
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70175673
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

海韭菜HAI JIU CAIShore Podgrass(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrile(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile(R)-4-hydroxymandelonitrile beta-D-glucoside(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile(R)-p-Hydroxymandelonitrile-D-glucopyranoside21401-21-8C14H17NO7CHEBI:16267DTXSID70175673

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045699
Npass
NPC212176
Tcmid
20789
Pub Chem
107721
Tcmbank
TCMBANKIN043168TCMBANKIN058190
Itcmdb Generated
ITX-INGREDIENT-242A6FB9BB98

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)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+/m0/s1
Mol Wt
311.29
Smiles
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
Mol Log P
-1.226620000000001
In Ch Ikey
NVLTYOJHPBMILU-GMDXDWKASA-N
Tcm Name
海韭菜
Tcm Name2
HAI JIU CAI
Mol2 Path
/TCM_database/2007_3d_all/20805.mol2
Reference
660
Num Hdonors
5
Tcm Name En
Shore Podgrass
Drug Likeness
0.465
Num Hacceptors
8
Isomeric Smiles
C1=CC(=CC=C1[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(C#N)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
21401-21-8(R)-4-hydroxymandelonitrile beta-D-glucosideCHEBI:16267(R)-p-Hydroxymandelonitrile-D-glucopyranoside(2R)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile(R)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrileDTXSID70175673(2R)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrileC14H17NO7
Molecular Weight
311.29 g/mol
Molecular Formula
C14H17NO7
Molecular Formula
C14H17NO7
Num Rotatable Bonds
4