ITCMDBv1
IngredientID 14111

Cernuoside

C21H20O11

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Herb: 4Ingredient: 1Target: 3Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14111
Core Entity Id
18853
Source Entity Count
1
Preferred Name
Cernuoside
Name En
Pubchem Id
42607764
Smiles Canonical
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
ZZERRGHHDDWLEN-YRDFTBLNSA-N
Inchi
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
201-943-2
Ob Score
2.6948
Mol Logp
-0.4017
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.2380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cernuoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cernuoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cernuoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cernuoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cernuoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
玉叶金花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU YE JIN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mussaenda*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-((3,4-Dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-3(2H)-benzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-((3,4-Dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-3(2H)-benzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-69-3
Role
alias
Source
HERB_v2
Preferred
No
Name
480-69-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-025055
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-025055
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901318394
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318394
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

玉叶金花YU YE JIN HUAMussaenda*(2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(Z)-2-((3,4-Dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-3(2H)-benzofuranone2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-, (Z)-480-69-3Compound NP-025055DTXSID901318394

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020159
Tcmid
3432
Tcmsp
MOL001977
Sym Map
SMIT04307
Pub Chem
426077646450182
Tcmbank
TCMBANKIN038973

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)31-13-6-9(23)5-12-16(13)17(26)14(30-12)4-8-1-2-10(24)11(25)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1
Mol Wt
448.3800000000001
Cas Id
201-943-2
Mol Log P
-0.4016999999999995
Version
v1,v2
In Ch Ikey
ZZERRGHHDDWLEN-YRDFTBLNSA-N
Ob Score
2.6947842.6947842482.695
Suppress
0
Tcm Name
玉叶金花
Tcm Name2
YU YE JIN HUA
Mol2 Path
/TCM_database/2007_3d_all/03432.mol2
Reference
2109
Num Hdonors
7
Tcm Name En
Mussaenda*
Drug Likeness
0.238
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecule Weight
448.41
Canonical Smiles
C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
480-69-3(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one(Z)-2-((3,4-Dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-3(2H)-benzofuranone3(2H)-Benzofuranone, 2-((3,4-dihydroxyphenyl)methylene)-4-(beta-D-glucopyranosyloxy)-6-hydroxy-, (Z)-(2Z)-2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one2-((3,4-dihydroxyphenyl)methylidene)-6-hydroxy-4-((2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1-benzofuran-3-one2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-oneCompound NP-025055DTXSID901318394
Molecular Weight
448.4 g/mol
Molecular Formula
C21H20O11
Num Rotatable Bonds
4