Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28818
- Core Entity Id
- 35218
- Source Entity Count
- 1
- Preferred Name
- Oxychelerythrine
- Name En
- Pubchem Id
- 147279
- Smiles Canonical
- CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC
- Molecular Formula
- C21H17NO5
- Molecular Weight
- 363.3690
- Inchikey
- IHTXRYTWDARUKX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
- Isomeric Smiles
- CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC
- Cas Id
- 28342-33-8
- Ob Score
- 44.2160
- Mol Logp
- 3.5908
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxychelerythrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxychelerythrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxychelerythrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxychelerythrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1,3)Benzodioxolo(5,6-c)phenanthridin-13(12H)-one, 1,2-dimethoxy-12-methyl- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-Dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-13(12H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
Role
alias
Source
TCMBank
Preferred
No
Name
17,18-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1,3,8,10,12,14(19),15,17-OCTAEN-20-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
28342-33-8
Role
alias
Source
TCMBank
Preferred
No
Name
28342-33-8
Role
alias
Source
HERB_v2
Preferred
No
Name
28342-33-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-27-00-06655 (Beilstein Handbook Reference)
Role
alias
Source
HERB_v2
Preferred
No
Name
4-27-00-06655 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-06655 (Beilstein Handbook Reference)
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Oxochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Oxochelerythrine
Role
alias
Source
TCMBank
Preferred
No
Name
6-Oxochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-dimethoxy-2,3-methylenedioxy-5-methylbenzo [c]phenanthridin-6(5h)-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3UTW
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948933
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0345198
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0345198
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0345198
Role
alias
Source
HERB_v2
Preferred
No
Name
C12225
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3805
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3805
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3805
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31141
Role
alias
Source
TCMBank
Preferred
No
Name
Chelerythrine, 12,13-dihydro-13-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelerythrine, 12,13-dihydro-13-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chelerythrine, 12,13-dihydro-13-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70182584
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70182584
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70182584
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrooxochelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrooxochelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydrooxochelerythrine
Role
alias
Source
TCMBank
Preferred
No
Name
LS-52943
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-338-210
Role
alias
Source
TCMBank
Preferred
No
Name
Oxycheleritrine
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10633372
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC900932
Role
alias
Source
TCMBank
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]phenanthridin-13(12H)-one,1,2-dimethoxy-12-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
oxychelerythrine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1,3)Benzodioxolo(5,6-c)phenanthridin-13(12H)-one, 1,2-dimethoxy-12-methyl- (9CI)1,2-Dimethoxy-12-methyl-(1,3)benzodioxolo(5,6-c)phenanthridin-13(12H)-one1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one17,18-DIMETHOXY-21-METHYL-5,7-DIOXA-21-AZAPENTACYCLO[11.8.0.0(2),(1)?.0?,?.0(1)?,(1)?]HENICOSA-1,3,8,10,12,14(19),15,17-OCTAEN-20-ONE28342-33-84-27-00-06655 (Beilstein Handbook Reference)6-Oxochelerythrine7,8-dimethoxy-2,3-methylenedioxy-5-methylbenzo [c]phenanthridin-6(5h)-oneAC1L3UTWAKOS032948933BRN 0345198C12225CCRIS 3805CHEBI:31141Chelerythrine, 12,13-dihydro-13-oxo-DTXSID70182584DihydrooxochelerythrineLS-52943MolPort-039-338-210OxycheleritrineSCHEMBL10633372ZINC900932[1,3]Benzodioxolo[5,6-c]phenanthridin-13(12H)-one,1,2-dimethoxy-12-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
28342-33-8
Herb
HBIN038476
Npass
NPC205689
Tcmid
16432
Tcmsp
MOL005105
Sym Map
SMIT06909SMIT17059
Pub Chem
147279
Tcmbank
TCMBANKIN039229
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
Mol Wt
363.3690000000001
Cas Id
28342-33-8
Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC
Mol Log P
3.590800000000003
Version
v1,v2
In Ch Ikey
IHTXRYTWDARUKX-UHFFFAOYSA-N
Ob Score
44.21644.2160558444.216056
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/16443.mol2
Reference
2949, 1290, 2950
Num Hdonors
0
Drug Likeness
0.51
Num Hacceptors
6
Isomeric Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC
Molecule Weight
363.39
Canonical Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)OC
Herb Alias Names
6-Oxochelerythrine28342-33-8DihydrooxochelerythrineCCRIS 3805BRN 03451981,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-oneChelerythrine, 12,13-dihydro-13-oxo-DTXSID701825844-27-00-06655 (Beilstein Handbook Reference)
Molecular Weight
363.36
Molecular Formula
C21H17NO5
Molecular Formula
C21H17NO5
Num Rotatable Bonds
2
Link Ingredient Id
6909.0