Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 739
- Core Entity Id
- 4014
- Source Entity Count
- 1
- Preferred Name
- 2,4-dihydroxy-1,4-benzoxazin-3-one
- Name En
- Pubchem Id
- 28495
- Smiles Canonical
- C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
- Molecular Formula
- C8H7NO4
- Molecular Weight
- 181.1470
- Inchikey
- COVOPZQGJGUPEY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
- Isomeric Smiles
- C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1196
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4-Dihydroxy-1,4-benzoxazin-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4-Dihydroxy-1,4-benzoxazin-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4-dihydroxy-1,4-benzoxazin-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4-dihydroxy-1,4-benzoxazin-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
老鼠簕
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAO SHU LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hollyleaf Acanthus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17359-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
17359-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-1,4-benzoxazinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-1,4-benzoxazinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1077308
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1077308
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63558
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63558
Role
alias
Source
HERB_v2
Preferred
No
Name
DIBOA
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIBOA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4J4378V66G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4J4378V66G
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
老鼠簕LAO SHU LEHollyleaf Acanthus17359-54-52,4-Dihydroxy-1,4-benzoxazinone2,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one2,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-BRN 1077308CHEBI:63558DIBOAUNII-4J4378V66G
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004311
Npass
NPC168750
Tcmid
5764
Pub Chem
28495
Tcmbank
TCMBANKIN049573
Etcm Ingredient
2,4-Dihydroxy-1,4-benzoxazin-3-one
Itcmdb Generated
ITX-INGREDIENT-F504296AC9C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H
Mol Wt
181.147
Mol Log P
0.1195999999999996
In Ch Ikey
COVOPZQGJGUPEY-UHFFFAOYSA-N
Tcm Name
老鼠簕
Tcm Name2
LAO SHU LE
Mol2 Path
/TCM_database/2007_3d_all/05765.mol2
Reference
2080
Num Hdonors
2
Tcm Name En
Hollyleaf Acanthus
Drug Likeness
0.558
Num Hacceptors
4
Isomeric Smiles
C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
Canonical Smiles
C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
Herb Alias Names
DIBOA17359-54-52,4-Dihydroxy-2H-1,4-benzoxazin-3(4H)-one2,4-Dihydroxy-1,4-benzoxazinone2H-1,4-BENZOXAZIN-3(4H)-ONE, 2,4-DIHYDROXY-BRN 1077308UNII-4J4378V66GCHEBI:635582,4-dihydroxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
Molecular Weight
181.040
Molecular Weight
181.15 g/mol
Molecular Formula
C8H7NO4
Molecular Formula
C8H7NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.558