Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21956
- Core Entity Id
- 27588
- Source Entity Count
- 1
- Preferred Name
- Ibotrnic acid
- Name En
- Pubchem Id
- 1233
- Smiles Canonical
- C1=C(ONC1=O)C(C(=O)O)N
- Molecular Formula
- C5H6N2O4
- Molecular Weight
- 158.1130
- Inchikey
- IRJCBFDCFXCWGO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
- Isomeric Smiles
- C1=C(ONC1=O)C(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.9477
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ibotenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ibotenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ibotenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ibotrnic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ibotrnic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ibotrnic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ibotrnic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amanita sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amanita spp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+/-)-Ibotenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Ibotenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(RS)-Ibotenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(RS)-Ibotenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2552-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2552-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Ibotenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DL-Ibotenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ibotenate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ibotenate
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00069294
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00069294
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Amino-3-hydroxy-5-isoxazoleacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Amino-3-hydroxy-5-isoxazoleacetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ibotrnic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ibotenic acidAmanita spAmanita spp(+/-)-Ibotenic acid(RS)-Ibotenic acid2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)acetic acid2552-55-8DL-Ibotenic acidIbotenateMFCD00069294alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acidalpha-Amino-3-hydroxy-5-isoxazoleacetic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029914HBIN029915
Tcmid
2306531295
Tcm Id
22874228753600
Pub Chem
1233
Tcmbank
TCMBANKIN006792TCMBANKIN022280TCMBANKIN058099
Etcm Ingredient
Ibotrnic acid
Itcmdb Generated
ITX-INGREDIENT-0831447782AEITX-INGREDIENT-AB569CF6EAACITX-INGREDIENT-E074AE21C8CB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)
Mol Wt
158.113
Smiles
C1=C(ONC1=O)C(C(=O)O)N
Mol Log P
-0.9476999999999995
In Ch Ikey
IRJCBFDCFXCWGO-UHFFFAOYSA-N
Tcm Name2
Amanita spAmanita spp
Mol2 Path
/TCM_database/2007_3d_all/10938.mol2
Reference
5, 658, 1521, 55055658
Num Hdonors
3
Drug Likeness
0.514
Num Hacceptors
4
Isomeric Smiles
C1=C(ONC1=O)C(C(=O)O)N
Canonical Smiles
C1=C(ONC1=O)C(C(=O)O)N
Herb Alias Names
2552-55-8Ibotenate(+/-)-Ibotenic acid2-amino-2-(3-oxo-2,3-dihydroisoxazol-5-yl)acetic acidDL-Ibotenic acid(RS)-Ibotenic acidMFCD00069294alpha-Amino-2,3-dihydro-3-oxo-5-isoxazoleacetic acidalpha-Amino-3-hydroxy-5-isoxazoleacetic acid
Molecular Weight
158.030
Molecular Weight
158.11 g/mol
Molecular Formula
C5H6N2O4
Molecular Formula
C5H6N2O4
Molecular Formula
C5H6N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.514