Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2646
- Core Entity Id
- 6129
- Source Entity Count
- 1
- Preferred Name
- (2r)-hydroxy-4-(9-adenyl)butyric acid
- Name En
- Pubchem Id
- 5318134
- Smiles Canonical
- C1=NC2=C(C(=N1)N)N=CN2CCC(C(=O)O)O
- Molecular Formula
- C9H11N5O3
- Molecular Weight
- 237.2190
- Inchikey
- NWPWVFAEENVVJM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)
- Isomeric Smiles
- C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.7559
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-Hydroxy-4-(9-adenyl)butyric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-hydroxy-4-(9-adenyl)butyric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-hydroxy-4-(9-adenyl)butyric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-hydroxy-4-(9-adenyl)butyric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-hydroxy-4-(9-adenyl)butyricacid
Role
alias
Source
TCMBank
Preferred
No
Name
4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178532
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178532
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deoxyeritadenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Deoxyeritadenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL982442
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL982442
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2r)-hydroxy-4-(9-adenyl)butyricacid4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acid4-(6-aminopurin-9-yl)-2-hydroxybutanoic acidCHEBI:178532DeoxyeritadenineSCHEMBL982442
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006548
Npass
NPC87776
Tcmid
311399765
Pub Chem
5318134
Tcmbank
TCMBANKIN031401
Etcm Ingredient
(2R)-Hydroxy-4-(9-adenyl)butyric acid
Itcmdb Generated
ITX-INGREDIENT-42D127E174E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H11N5O3/c10-7-6-8(12-3-11-7)14(4-13-6)2-1-5(15)9(16)17/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12)
Mol Wt
237.219
Smiles
C1=NC2=C(C(=N1)N)N=CN2CCC(C(=O)O)O
Mol Log P
-0.7558999999999998
In Ch Ikey
NWPWVFAEENVVJM-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.637
Num Hacceptors
7
Isomeric Smiles
C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N
Canonical Smiles
C1=NC(=C2C(=N1)N(C=N2)CCC(C(=O)O)O)N
Herb Alias Names
Deoxyeritadenine4-(6-aminopurin-9-yl)-2-hydroxybutanoic acid4-(6-amino-9H-purin-9-yl)-2-hydroxybutanoic acidSCHEMBL982442CHEBI:178532
Molecular Weight
237.090
Molecular Formula
C9H11N5O3
Molecular Formula
C9H11N5O3
Molecular Formula
C9H11N5O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.481