Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7375
- Core Entity Id
- 11380
- Source Entity Count
- 1
- Preferred Name
- 6,7-methylenedioxy-1(2h)-isoquinolinone
- Name En
- Pubchem Id
- 12997610
- Smiles Canonical
- C1OC2=C(O1)C=C3C(=C2)C=CNC3=O
- Molecular Formula
- C10H7NO3
- Molecular Weight
- 189.1700
- Inchikey
- FZERPBZADBNRMF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H7NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h1-4H,5H2,(H,11,12)
- Isomeric Smiles
- C1OC2=C(O1)C=C3C(=C2)C=CNC3=O
- Cas Id
- Ob Score
- Mol Logp
- 1.2568
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-Methylenedioxy-1(2H)-Isoquinolinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6,7-Methylenedioxy-1(2H)-Isoquinolinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6,7-Methylenedioxy-1(2H)-isoquinolinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6,7-methylenedioxy-1(2h)-isoquinolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-methylenedioxy-1(2h)-isoquinolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-methylenedioxy-1(2h)-isoquinolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24188-76-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
24188-76-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006284008
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006284008
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30514605
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30514605
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24188-76-92H-[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-oneAKOS006284008DTXSID30514605[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012095
Npass
NPC79861
Tcmid
14365
Sym Map
SMIT16609
Pub Chem
12997610
Tcmbank
TCMBANKIN046474
Etcm Ingredient
6,7-Methylenedioxy-1(2H)-isoquinolinone
Itcmdb Generated
ITX-INGREDIENT-170BFCA35A04
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H7NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h1-4H,5H2,(H,11,12)
Mol Wt
189.17
Smiles
C1OC2=C(O1)C=C3C(=C2)C=CNC3=O
Mol Log P
1.2568
Version
v1,v2
In Ch Ikey
FZERPBZADBNRMF-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14372.mol2
Reference
3880
Num Hdonors
1
Drug Likeness
0.678
Num Hacceptors
3
Isomeric Smiles
C1OC2=C(O1)C=C3C(=C2)C=CNC3=O
Canonical Smiles
C1OC2=C(O1)C=C3C(=C2)C=CNC3=O
Herb Alias Names
[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one24188-76-9DTXSID30514605AKOS0062840082H-[1,3]Dioxolo[4,5-g]isoquinolin-5(6H)-one
Molecular Weight
189.040
Molecular Weight
189.17 g/mol
Molecular Formula
C10H7NO3
Molecular Formula
C10H7NO3
Molecular Formula
C10H7NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.241
Quantitative Estimate Of Drug Likeness（Qed）
0.678