Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27712
- Core Entity Id
- 33984
- Source Entity Count
- 1
- Preferred Name
- N-methyl canadine
- Name En
- Pubchem Id
- 439844
- Smiles Canonical
- C[N+]12CCC3=CC4=C(C=C3C1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4
- Molecular Formula
- C21H24NO4+
- Molecular Weight
- 354.4260
- Inchikey
- IPABSWBNWMXCHM-LBOXEOMUSA-N
- Inchi
- InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1
- Isomeric Smiles
- C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.2326
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-methyl canadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methyl canadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-methyl canadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-N-Methylcanadine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-N-Methylcanadine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16512
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27101951
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27101951
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16486418
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16486418
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaene(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene(S)-N-MethylcanadineCHEBI:16512Q27101951SCHEMBL16486418
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037072
Tcmid
14202
Pub Chem
439844
Tcmbank
TCMBANKIN030676
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1
Mol Wt
354.4260000000001
Smiles
C[N+]12CCC3=CC4=C(C=C3C1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4
Mol Log P
3.232600000000001
In Ch Ikey
IPABSWBNWMXCHM-LBOXEOMUSA-N
Num Hdonors
0
Drug Likeness
0.776
Num Hacceptors
4
Isomeric Smiles
C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4
Canonical Smiles
C[N+]12CCC3=CC4=C(C=C3C1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4
Herb Alias Names
(S)-N-MethylcanadineCHEBI:16512(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolinium(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene(13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-2H,6H-(1,3)dioxolo(4,5-g)isoquino(3,2-a)isoquinolinium(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaeneSCHEMBL16486418Q27101951
Molecular Weight
354.4 g/mol
Molecular Formula
C21H24NO4+
Molecular Formula
C21H24NO4+
Num Rotatable Bonds
2