Relationship Network
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39474
- Core Entity Id
- 73943
- Source Entity Count
- 1
- Preferred Name
- 1-formyl-4-methoxy-beta-carboline
- Name En
- Pubchem Id
- 5317378
- Smiles Canonical
- COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O
- Molecular Formula
- C13H10N2O2
- Molecular Weight
- 226.2350
- Inchikey
- NHVDRRXZBKLFSV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10N2O2/c1-17-11-6-14-10(7-16)13-12(11)8-4-2-3-5-9(8)15-13/h2-7,15H,1H3
- Isomeric Smiles
- COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.5372
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Formyl-4-Methoxy-Beta-Carboline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-formyl-4-methoxy-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-formyl-4-methoxy-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-formyl-4-methoxy-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-formyl-4-methoxy-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-9h-pyrido[3,4-b]indole-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methoxy-9h-pyrido[3,4-b]indole-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
92631-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
92631-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Pyrido(3,4-b)indole-1-carboxaldehyde, 4-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Pyrido(3,4-b)indole-1-carboxaldehyde, 4-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-349475
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-349475
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00161569
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00161569
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80239078
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80239078
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kumujancine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kumujancine
Role
alias
Source
itcmdb_public
Preferred
No
Name
kumugansine a
Role
alias
Source
TCMBank
Preferred
No
Name
kumugansine b
Role
alias
Source
TCMBank
Preferred
No
Name
kumujansine b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-formyl-4-methoxy-β-carboline4-Methoxy-9h-pyrido[3,4-b]indole-1-carboxaldehyde4-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehyde92631-69-19H-Pyrido(3,4-b)indole-1-carboxaldehyde, 4-methoxy-DB-349475DTXCID00161569DTXSID80239078Kumujancinekumugansine akumugansine bkumujansine b
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002544HBIN032349HBIN032350HBIN032354
Npass
NPC199318
Tcmid
123292556225563309737907
Sym Map
SMIT18903SMIT20214
Pub Chem
5317378
Tcmbank
TCMBANKIN061898
Itcmdb Generated
ITX-INGREDIENT-F8C787BE3F21
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H10N2O2/c1-17-11-6-14-10(7-16)13-12(11)8-4-2-3-5-9(8)15-13/h2-7,15H,1H3
Mol Wt
226.235
Smiles
COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O
Mol Log P
2.5372
Version
v2
In Ch Ikey
NHVDRRXZBKLFSV-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.683
Num Hacceptors
3
Isomeric Smiles
COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O
Canonical Smiles
COC1=CN=C(C2=C1C3=CC=CC=C3N2)C=O
Herb Alias Names
Kumujancine92631-69-14-methoxy-9H-pyrido[3,4-b]indole-1-carbaldehydeDTXSID802390789H-Pyrido(3,4-b)indole-1-carboxaldehyde, 4-methoxy-DTXCID00161569DB-3494754-Methoxy-9h-pyrido[3,4-b]indole-1-carboxaldehyde
Molecular Weight
226.23 g/mol
Molecular Formula
C13H10N2O2
Molecular Formula
C13H10N2O2
Num Rotatable Bonds
2