Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2337
- Core Entity Id
- 5785
- Source Entity Count
- 1
- Preferred Name
- 2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one_qt
- Name En
- Pubchem Id
- 40532717
- Smiles Canonical
- C1=CC=C2C(=C1)NC(=O)C(O2)O
- Molecular Formula
- C8H7NO3
- Molecular Weight
- 165.1480
- Inchikey
- VMQBFYRBJKDACN-QMMMGPOBSA-N
- Inchi
- InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)/t8-/m0/s1
- Isomeric Smiles
- C1=CC=C2C(=C1)NC(=O)[C@H](O2)O
- Cas Id
- Ob Score
- 55.0187
- Mol Logp
- 0.3359
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Beta-D-Glucopyranosyl-2H-1,4-Benzoxazin-3(4H)-One_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-O-Beta-D-Glucopyranosyl-2H-1,4-Benzoxazin-3(4H)-One_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-O-beta-D-glucopyranosyl-2H-1,4-benzoxazin-3(4H)-one_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-beta-d-glucopyranosyl-2h-1,4-benzoxazin-3(4h)-one_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL19429612
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19429612
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL19429612
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006193
Tcmsp
MOL001723
Sym Map
SMIT04092
Pub Chem
40532717
Tcmbank
TCMBANKIN019708
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10)/t8-/m0/s1
Mol Wt
165.148
Mol Log P
0.3358999999999997
Version
v1,v2
In Ch Ikey
VMQBFYRBJKDACN-QMMMGPOBSA-N
Ob Score
55.0186588955.01865955.019
Suppress
0
Num Hdonors
2
Drug Likeness
0.582
Num Hacceptors
3
Isomeric Smiles
C1=CC=C2C(=C1)NC(=O)[C@H](O2)O
Molecule Weight
165.16
Canonical Smiles
C1=CC=C2C(=C1)NC(=O)C(O2)O
Herb Alias Names
SCHEMBL19429612
Molecular Weight
165.16
Molecular Formula
C8H7NO3
Num Rotatable Bonds
0