Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20014
- Core Entity Id
- 25424
- Source Entity Count
- 1
- Preferred Name
- Gentioflavine
- Name En
- Pubchem Id
- 442536
- Smiles Canonical
- CC1C(=C2CCOC(=O)C2=CN1)C=O
- Molecular Formula
- C10H11NO3
- Molecular Weight
- 193.2020
- Inchikey
- GLNRAZLQBMAROT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3
- Isomeric Smiles
- CC1C(=C2CCOC(=O)C2=CN1)C=O
- Cas Id
- Ob Score
- Mol Logp
- 0.3044
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentioflavine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentioflavine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentioflavine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentioflavine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gentioflavine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18058-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
18058-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
18058-50-9
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrano[3,4-c]pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-6-methyl-1-oxo- (9CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrano[3,4-c]pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-6-methyl-1-oxo- (9CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-7-oxo-8-oxa-4-azabicyclo[4.4.0]deca-1,5-diene-2-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-1-oxo-3,4,6,7-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D18
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9D18
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D18
Role
alias
Source
itcmdb_public
Preferred
No
Name
AK568857
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030541946
Role
alias
Source
TCMBank
Preferred
No
Name
C09962
Role
alias
Source
HERB_v2
Preferred
No
Name
C09962
Role
alias
Source
TCMBank
Preferred
No
Name
C09962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5320
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5320
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0H8040
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0H8040
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK0H8040
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60331867
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60331867
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331867
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentioflavin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentioflavin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentioflavin
Role
alias
Source
TCMBank
Preferred
No
Name
Gentioflavine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-754-134
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18058-50-91H-Pyrano[3,4-c]pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-6-methyl-1-oxo- (9CI)3-methyl-7-oxo-8-oxa-4-azabicyclo[4.4.0]deca-1,5-diene-2-carbaldehyde6-Methyl-1-oxo-3,4,6,7-tetrahydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde6-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehydeAC1L9D18AK568857AKOS030541946C09962CHEBI:5320CTK0H8040DTXSID60331867GentioflavinMolPort-044-754-134
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027508
Npass
NPC137399
Tcmid
8302
Sym Map
SMIT15521
Pub Chem
442536
Tcmbank
TCMBANKIN001034
Etcm Ingredient
Gentioflavine
Itcmdb Generated
ITX-INGREDIENT-0608CD0A22B0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H11NO3/c1-6-9(5-12)7-2-3-14-10(13)8(7)4-11-6/h4-6,11H,2-3H2,1H3
Mol Wt
193.202
Smiles
CC1C(=C2CCOC(=O)C2=CN1)C=O
Mol Log P
0.3043999999999998
Version
v1,v2
In Ch Ikey
GLNRAZLQBMAROT-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.481
Num Hacceptors
4
Isomeric Smiles
CC1C(=C2CCOC(=O)C2=CN1)C=O
Canonical Smiles
CC1C(=C2CCOC(=O)C2=CN1)C=O
Herb Alias Names
Gentioflavin18058-50-96-methyl-1-oxo-3,4,6,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehydeC099621H-Pyrano[3,4-c]pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-6-methyl-1-oxo- (9CI)AC1L9D18CTK0H8040CHEBI:5320DTXSID60331867
Molecular Weight
193.070
Molecular Weight
193.2 g/mol
Molecule Formula
C10H11NO3
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.502
Quantitative Estimate Of Drug Likeness（Qed）
0.450