Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7588
- Core Entity Id
- 11617
- Source Entity Count
- 1
- Preferred Name
- 6methoxy-2-methyl-beta-carbolinium cation
- Name En
- Pubchem Id
- 5319470
- Smiles Canonical
- c1(OC([H])([H])[H])c([H])c([H])c(N([H])C(C([H])=N(C([H])([H])[H])C([H])=C2[H])=C2C3([H])[H])c3c1[H]
- Molecular Formula
- C13H13N2O+
- Molecular Weight
- 213.2600
- Inchikey
- UXIBWQLCPYHBSH-UHFFFAOYSA-O
- Inchi
- InChI=1S/C13H12N2O/c1-15-6-5-10-11-7-9(16-2)3-4-12(11)14-13(10)8-15/h3-8H,1-2H3/p+1
- Isomeric Smiles
- C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1542
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6160
- Polar Surface Area
- 28.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-methoxy-2-methyl-beta-carbolinium(cation)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methoxy-2-methyl-beta-carbolinium(cation)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6Methoxy-2-methyl-beta-carbolinium cation
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红母鸡草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG MU JI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hookedhairypod TickcIover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-methoxy-2-methyl-9H-beta-carbolin-2-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-2-methyl-9H-beta-carbolin-2-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50194438
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50194438
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL376434
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL376434
Role
alias
Source
HERB_v2
Preferred
No
Name
PD182961
Role
alias
Source
HERB_v2
Preferred
No
Name
PD182961
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-methyl-β-carbolinium (cation)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-methoxy-2-methyl-β-carbolinium(cation)
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-methoxy-2-methyl-beta-carbolinium(cation)红母鸡草HONG MU JI CAOHookedhairypod TickcIover6-methoxy-2-methyl-9H-beta-carbolin-2-iumBDBM50194438CHEMBL376434PD1829616-Methoxy-2-methyl-β-carbolinium (cation)6-methoxy-2-methyl-β-carbolinium(cation)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012504HBIN012505
Tcmid
1400131565
Pub Chem
5319470
Tcmbank
TCMBANKIN046030TCMBANKIN018362
Etcm Ingredient
6-Methoxy-2-methyl-β-carbolinium (cation)
Itcmdb Generated
ITX-INGREDIENT-5C4306FCEE8D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12N2O/c1-15-6-5-10-11-7-9(16-2)3-4-12(11)14-13(10)8-15/h3-8H,1-2H3/p+1
Mol Wt
213.26
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(N([H])C(C([H])=N(C([H])([H])[H])C([H])=C2[H])=C2C3([H])[H])c3c1[H]
Mol Log P
2.154199999999999
In Ch Ikey
UXIBWQLCPYHBSH-UHFFFAOYSA-O
Tcm Name
红母鸡草
Tcm Name2
HONG MU JI CAO
Mol2 Path
/TCM_database/2003_3d_all/5433.mol2
Reference
61214
Num Hdonors
1
Tcm Name En
Hookedhairypod TickcIover
Drug Likeness
0.616
Num Hacceptors
1
Isomeric Smiles
C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)OC
Canonical Smiles
C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)OC
Herb Alias Names
CHEMBL3764346-methoxy-2-methyl-9H-beta-carbolin-2-iumBDBM50194438PD182961
Molecular Weight
213.100
Molecular Formula
C13H13N2O+
Molecular Formula
C14H15N2O
Molecular Formula
C13H13N2O+C14H15N2O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.616