ITCMDBv1
IngredientID 9184

9-methoxycanthin-6-one 3-n-oxide

C15H10N2O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9184
Core Entity Id
13374
Source Entity Count
1
Preferred Name
9-methoxycanthin-6-one 3-n-oxide
Name En
Pubchem Id
44593495
Smiles Canonical
COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Molecular Formula
C15H10N2O3
Molecular Weight
266.2560
Inchikey
IADUHWGVUSHTRQ-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Cas Id
Ob Score
Mol Logp
1.6857
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3890
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
9-methoxycanthin-6-one 3-n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-methoxycanthin-6-one 3-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-methoxycanthin-6-one 3-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,(1)?.0(1)?,(1)?]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,(1)?.0(1)?,(1)?]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Role
alias
Source
HERB_v2
Preferred
No
Name
13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
137739-74-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
137739-74-3
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine 3-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxy-6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine 3-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Methoxycanthin-6-one N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Methoxycanthin-6-one-N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL462673
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL462673
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,(1)?.0(1)?,(1)?]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one137739-74-39-Methoxy-6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine 3-oxide9-Methoxycanthin-6-one N-oxide9-Methoxycanthin-6-one-N-oxideCHEMBL462673

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014131
Npass
NPC274982
Tcmid
13862
Pub Chem
44593495
Tcmbank
TCMBANKIN044923

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H10N2O3/c1-20-9-2-3-10-11-6-7-16(19)12-4-5-14(18)17(15(11)12)13(10)8-9/h2-8H,1H3
Mol Wt
266.256
Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Mol Log P
1.6857
In Ch Ikey
IADUHWGVUSHTRQ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13869.mol2
Reference
4556, 472
Num Hdonors
0
Drug Likeness
0.389
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Canonical Smiles
COC1=CC2=C(C=C1)C3=C4N2C(=O)C=CC4=[N+](C=C3)[O-]
Herb Alias Names
137739-74-39-Methoxycanthin-6-one N-oxide9-Methoxycanthin-6-one-N-oxide13-methoxy-6-oxido-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-oneCHEMBL4626739-Methoxy-6-oxo-6H-indolo[3,2,1-de][1,5]naphthyridine 3-oxide13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,(1)?.0(1)?,(1)?]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate13-methoxy-2-oxo-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10(15),11,13-heptaen-6-ium-6-olate
Molecular Formula
C15H10N2O3
Molecular Formula
C15H10N2O3
Num Rotatable Bonds
1