Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31871
- Core Entity Id
- 38617
- Source Entity Count
- 1
- Preferred Name
- Rhodiocyanoside a
- Name En
- Pubchem Id
- 6442274
- Smiles Canonical
- CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C#N
- Molecular Formula
- C11H17NO6
- Molecular Weight
- 259.2580
- Inchikey
- ZMELGIPFIBWPHX-GMLQCYRESA-N
- Inchi
- InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
- Isomeric Smiles
- C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N
- Cas Id
- Ob Score
- Mol Logp
- -1.7272
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhodiocyanoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rhodiocyanoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhodiocyanoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rhodiocyanoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}but-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}but-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2Z)-4-(beta-D-glucopyranosyloxy)-2-methylbut-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-4-(beta-D-glucopyranosyloxy)-2-methylbut-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-Methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)but-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-Methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)but-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
168433-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
168433-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenenitrile, 4-(b-D-glucopyranosyloxy)-2-methyl-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Butenenitrile, 4-(b-D-glucopyranosyloxy)-2-methyl-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66305
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66305
Role
alias
Source
itcmdb_public
Preferred
No
Name
Multifidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Multifidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6142700
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6142700
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2Z)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}but-2-enenitrile(2Z)-4-(beta-D-glucopyranosyloxy)-2-methylbut-2-enenitrile(Z)-2-Methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)but-2-enenitrile(Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile168433-86-12-Butenenitrile, 4-(b-D-glucopyranosyloxy)-2-methyl-, (Z)-CHEBI:66305MultifidinSCHEMBL6142700
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042244
Npass
NPC212031
Tcmid
18775
Tcm Id
1152117054
Pub Chem
6442274
Tcmbank
TCMBANKIN014526
Etcm Ingredient
Rhodiocyanoside A
Itcmdb Generated
ITX-INGREDIENT-9F766B29FB20
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1
Mol Wt
259.258
Smiles
CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C#N
Mol Log P
-1.72722
In Ch Ikey
ZMELGIPFIBWPHX-GMLQCYRESA-N
Num Hdonors
4
Drug Likeness
0.442
Num Hacceptors
7
Isomeric Smiles
C/C(=C/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C#N
Canonical Smiles
CC(=CCOC1C(C(C(C(O1)CO)O)O)O)C#N
Herb Alias Names
168433-86-1Multifidin(Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile(2Z)-4-(beta-D-glucopyranosyloxy)-2-methylbut-2-enenitrile(2Z)-2-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}but-2-enenitrile(Z)-2-Methyl-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)but-2-enenitrileSCHEMBL6142700CHEBI:663052-Butenenitrile, 4-(b-D-glucopyranosyloxy)-2-methyl-, (Z)-
Molecular Weight
259.110
Molecular Weight
259.26 g/mol
Molecular Formula
C11H17NO6
Molecular Formula
C11H17NO6
Molecular Formula
C11H17NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.442