Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Meta-analysis: 2Target: 23Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22705
- Core Entity Id
- 28421
- Source Entity Count
- 1
- Preferred Name
- L-ile
- Name En
- Pubchem Id
- 6306
- Smiles Canonical
- CCC(C)C(C(=O)O)N
- Molecular Formula
- C6H13NO2
- Molecular Weight
- 131.1750
- Inchikey
- AGPKZVBTJJNPAG-WHFBIAKZSA-N
- Inchi
- InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- 59.0510
- Mol Logp
- 0.4444
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoleucine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-Ile
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoleucine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoleucine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoleucine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoleucine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Ile
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-ile
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L-ile
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3S)-2-Amino-3-methylpentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-Amino-3-methylpentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S,S)-Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S,S)-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-3-methylvaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Amino-3-methylvaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2S,3S-Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
2S,3S-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
73-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
73-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-Ile-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Ile-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(+)-Isoleucine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-isoleucine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoleucine(2S,3S)-2-Amino-3-methylpentanoic acid(S)-Isoleucine(S,S)-Isoleucine2-Amino-3-methylvaleric acid2S,3S-Isoleucine73-32-5H-Ile-OHL-(+)-Isoleucinel-isoleucine
Cross References
Trusted external identifiers retained for this final record.
Cas
73-32-5
Herb
HBIN030865HBIN033218
Tcmid
33388
Tcmsp
MOL000068
Sym Map
SMIT02747SMIT24685
Pub Chem
6306
Etcm Ingredient
Isoleucine
Itcmdb Generated
ITX-INGREDIENT-CB0669EA181DITX-INGREDIENT-F8D16ACB20C4
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredientsOther ingredients,Metabolic ingredients
In Ch I
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Mol Wt
131.175
Mol Log P
0.4444
Version
v1,v2v2
In Ch Ikey
AGPKZVBTJJNPAG-WHFBIAKZSA-N
Ob Score
59.05159.05137302
Suppress
0
Num Hdonors
2
Drug Likeness
0.584
Num Hacceptors
2
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)O)N
Molecule Weight
131.2
Canonical Smiles
CCC(C)C(C(=O)O)N
Herb Alias Names
l-isoleucine73-32-5(2S,3S)-2-Amino-3-methylpentanoic acidH-Ile-OH2S,3S-Isoleucine(S)-Isoleucine(S,S)-Isoleucine2-Amino-3-methylvaleric acidL-(+)-Isoleucine
Molecular Weight
131.090
Molecular Formula
C6H13NO2
Molecular Formula
C6H13NO2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.584