IngredientID 2339
2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one_qt
C8H7NO4
Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2339
- Core Entity Id
- 5787
- Source Entity Count
- 1
- Preferred Name
- 2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one_qt
- Name En
- Pubchem Id
- 40572506
- Smiles Canonical
- C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
- Molecular Formula
- C8H7NO4
- Molecular Weight
- 181.1470
- Inchikey
- COVOPZQGJGUPEY-MRVPVSSYSA-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/t8-/m1/s1
- Isomeric Smiles
- C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O)O
- Cas Id
- Ob Score
- 54.0667
- 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-O-Beta-D-Glucopyranosyl-4-Hydroxy-2H-1,4-Benzoxazin-3(4H)-One_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-O-Beta-D-Glucopyranosyl-4-Hydroxy-2H-1,4-Benzoxazin-3(4H)-One_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-O-beta-D-glucopyranosyl-4-hydroxy-2H-1,4-benzoxazin-3(4H)-one_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-beta-d-glucopyranosyl-4-hydroxy-2h-1,4-benzoxazin-3(4h)-one_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006195
Tcmsp
MOL001725
Sym Map
SMIT04094
Pub Chem
40572506
Tcmbank
TCMBANKIN004830
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
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/t8-/m1/s1
Mol Wt
181.147
Mol Log P
0.1195999999999996
Version
v1,v2
In Ch Ikey
COVOPZQGJGUPEY-MRVPVSSYSA-N
Ob Score
54.06671754.0667170754.067
Suppress
0
Num Hdonors
2
Drug Likeness
0.558
Num Hacceptors
4
Isomeric Smiles
C1=CC=C2C(=C1)N(C(=O)[C@@H](O2)O)O
Molecule Weight
180.15
Canonical Smiles
C1=CC=C2C(=C1)N(C(=O)C(O2)O)O
Molecular Weight
180.15
Molecular Formula
C8H7NO4
Num Rotatable Bonds
0