Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9027
- Core Entity Id
- 13200
- Source Entity Count
- 1
- Preferred Name
- 9,10-dimethoxycanthin-6-one
- Name En
- Pubchem Id
- 10446368
- Smiles Canonical
- COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC
- Molecular Formula
- C16H12N2O3
- Molecular Weight
- 280.2830
- Inchikey
- VKMIBFAQYHUWCU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h3-8H,1-2H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4559
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9,10-dimethoxycanthin-6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9,10-dimethoxycanthin-6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9,10-dimethoxycanthin-6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
155861-51-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
155861-51-1
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761285
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761285
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3139513
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3139513
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701196166
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701196166
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7528
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7528
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7182
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7182
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12067601
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12067601
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one155861-51-19,10-Dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-oneAKOS040761285CHEMBL3139513DTXSID701196166FS-7528HY-N7182SCHEMBL12067601
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013949
Tcmid
6214
Pub Chem
10446368
Tcmbank
TCMBANKIN046368
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H12N2O3/c1-20-13-7-10-9-5-6-17-11-3-4-15(19)18(16(9)11)12(10)8-14(13)21-2/h3-8H,1-2H3
Mol Wt
280.283
Smiles
COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC
Mol Log P
2.4559
In Ch Ikey
VKMIBFAQYHUWCU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06215.mol2
Reference
4728, 5137
Num Hdonors
0
Drug Likeness
0.566
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC
Canonical Smiles
COC1=C(C=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3)OC
Herb Alias Names
155861-51-112,13-dimethoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one9,10-Dimethoxy-6H-indolo[3,2,1-de][1,5]naphthyridin-6-oneCHEMBL3139513SCHEMBL12067601DTXSID701196166HY-N7182AKOS040761285FS-7528
Molecular Weight
280.28 g/mol
Molecular Formula
C16H12N2O3
Molecular Formula
C16H12N2O3
Num Rotatable Bonds
2