Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 2Herb: 12Ingredient: 1Reference: 2Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35329
- Core Entity Id
- 42457
- Source Entity Count
- 1
- Preferred Name
- Toddaline
- Name En
- Pubchem Id
- 2703
- Smiles Canonical
- C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
- Molecular Formula
- C21H18NO4+
- Molecular Weight
- 348.3780
- Inchikey
- LLEJIEBFSOEYIV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
- Isomeric Smiles
- C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
- Cas Id
- 34316-15-9
- Ob Score
- 25.9900
- Mol Logp
- 3.7166
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toddaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Toddaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Toddaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
toddaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
34316-15-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
34316-15-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 251-930-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 251-930-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Toddalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Toddalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-E3B045W6X0
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-E3B045W6X0
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
broussonpapyrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
broussonpapyrine
Role
alias
Source
HERB_v2
Preferred
No
Name
cheleritrine
Role
alias
Source
HERB_v2
Preferred
No
Name
cheleritrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
chelerythrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
chelerythrine
Role
alias
Source
HERB_v2
Preferred
No
Name
toddaline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium34316-15-9EINECS 251-930-0ToddalinUNII-E3B045W6X0[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-broussonpapyrinecheleritrinechelerythrine
Cross References
Trusted external identifiers retained for this final record.
Cas
34316-15-9
Hit
C1227
Herb
HBIN046512
Npass
NPC100079
Tcmsp
MOL001478
Sym Map
SMIT03886
Pub Chem
2703
Tcmbank
TCMBANKIN011656
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1
Mol Wt
348.3780000000001
Cas Id
34316-15-9
Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Mol Log P
3.716600000000002
Version
v1,v2
In Ch Ikey
LLEJIEBFSOEYIV-UHFFFAOYSA-N
Ob Score
25.9925.9902226525.990223
Suppress
0
Num Hdonors
0
Drug Likeness
0.409
Num Hacceptors
4
Isomeric Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Molecule Weight
348.4
Canonical Smiles
C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5
Herb Alias Names
chelerythrine34316-15-9Toddalincheleritrinebroussonpapyrine[1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-EINECS 251-930-01,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-iumUNII-E3B045W6X0
Molecular Weight
348.4 g/mol
Molecular Formula
C21H18NO4+
Molecular Formula
C21H18NO4+
Num Rotatable Bonds
2