Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21363
- Core Entity Id
- 26933
- Source Entity Count
- 1
- Preferred Name
- Heterodendrin
- Name En
- Pubchem Id
- 181804
- Smiles Canonical
- CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C11H19NO6
- Molecular Weight
- 261.2740
- Inchikey
- CQWWASNOGSDPRL-MPVQUNCYSA-N
- Inchi
- InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1
- Isomeric Smiles
- CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6489
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heterodendrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heterodendrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heterodendrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heterodendrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heterodendrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
Role
alias
Source
TCMBank
Preferred
No
Name
66465-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
66465-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L49PH
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L49PH
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NAMRZ
Role
alias
Source
TCMBank
Preferred
No
Name
C08332
Role
alias
Source
HERB_v2
Preferred
No
Name
C08332
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5687
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5687
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00897474
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile(S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile66465-22-3AC1L49PHAC1NAMRZC08332CHEBI:5687ZINC00897474
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029216
Tcmid
9466
Sym Map
SMIT15741
Pub Chem
181804
Tcmbank
TCMBANKIN023325
Etcm Ingredient
Heterodendrin
Itcmdb Generated
ITX-INGREDIENT-8EC72C37DF22
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7-,8-,9+,10-,11-/m1/s1
Mol Wt
261.274
Smiles
CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Mol Log P
-1.648919999999999
Version
v1,v2
In Ch Ikey
CQWWASNOGSDPRL-MPVQUNCYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.478
Num Hacceptors
7
Isomeric Smiles
CC(C)[C@@H](C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical Smiles
CC(C)C(C#N)OC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
66465-22-3(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrileC08332(2S)-3-methyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile(S)-3-Methyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrileAC1L49PH(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile(2S)-3-methyl-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrileCHEBI:5687
Molecular Weight
261.120
Molecular Weight
261.27 g/mol
Molecule Formula
C11H19NO6
Molecular Formula
C11H19NO6
Molecular Formula
C11H19NO6
Molecular Formula
C11H19NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.478