Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7362
- Core Entity Id
- 11365
- Source Entity Count
- 1
- Preferred Name
- 6,7-dimethoxy-n-methyl-3,4-dioxo-1(2h)-iso-quinolinone
- Name En
- Pubchem Id
- 12661260
- Smiles Canonical
- CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC
- Molecular Formula
- C12H11NO5
- Molecular Weight
- 249.2220
- Inchikey
- AKOGVJUSAFGQRH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3
- Isomeric Smiles
- CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.4987
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-Dimethoxy-N-methyl-3,4-dioxo-1(2H)-isoquinolinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,7-dimethoxy-n-methyl-3,4-dioxo-1(2h)-iso-quinolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dimethoxy-n-methyl-3,4-dioxo-1(2h)-iso-quinolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6,7-dimethoxy-n-methyl-3,4-dioxo-1(2h)-iso-quinolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
38973-41-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
38973-41-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-1,3,4-TRIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-1,3,4-TRIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-methylisoquinoline-1,3,4-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-methylisoquinoline-1,3,4-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-methyl-1,3,4(2H)-isoquinolinetrione
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-dimethoxy-2-methyl-1,3,4(2H)-isoquinolinetrione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-methylisoquinoline-1,3,4(2H)-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-methylisoquinoline-1,3,4(2H)-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOGVJUSAFGQRH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOGVJUSAFGQRH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS005606417
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS005606417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-344838
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-344838
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50506042
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50506042
Role
alias
Source
itcmdb_public
Preferred
No
Name
STK695074
Role
alias
Source
HERB_v2
Preferred
No
Name
STK695074
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6,7-Dimethoxy-N-methyl-3,4-dioxo-1(2H)-isoquinolinone38973-41-06,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-1,3,4-TRIONE6,7-Dimethoxy-2-methylisoquinoline-1,3,4-trione6,7-dimethoxy-2-methyl-1,3,4(2H)-isoquinolinetrione6,7-dimethoxy-2-methylisoquinoline-1,3,4(2H)-trioneAKOGVJUSAFGQRH-UHFFFAOYSA-NAKOS005606417CCG-344838DTXSID50506042STK695074
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012082
Tcmid
6259
Pub Chem
12661260
Tcmbank
TCMBANKIN001335
Etcm Ingredient
6,7-Dimethoxy-N-methyl-3,4-dioxo-1(2H)-isoquinolinone
Itcmdb Generated
ITX-INGREDIENT-A59DC0794331
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3
Mol Wt
249.222
Smiles
CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC
Mol Log P
0.4987
In Ch Ikey
AKOGVJUSAFGQRH-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.563
Num Hacceptors
5
Isomeric Smiles
CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC
Canonical Smiles
CN1C(=O)C2=CC(=C(C=C2C(=O)C1=O)OC)OC
Herb Alias Names
38973-41-06,7-Dimethoxy-2-methylisoquinoline-1,3,4-trione6,7-dimethoxy-2-methylisoquinoline-1,3,4(2H)-trioneDTXSID50506042AKOGVJUSAFGQRH-UHFFFAOYSA-NSTK695074AKOS005606417CCG-3448386,7-dimethoxy-2-methyl-1,3,4(2H)-isoquinolinetrione6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE-1,3,4-TRIONE
Molecular Weight
249.060
Molecular Formula
C12H11NO5
Molecular Formula
C12H11NO5
Molecular Formula
C12H11NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.563