Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4722
- Core Entity Id
- 8439
- Source Entity Count
- 1
- Preferred Name
- 3-methylisoquinoline
- Name En
- Pubchem Id
- 14306
- Smiles Canonical
- CC1=CC2=CC=CC=C2C=N1
- Molecular Formula
- C10H9N
- Molecular Weight
- 143.1890
- Inchikey
- FVVXWRGARUACNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
- Isomeric Smiles
- CC1=CC2=CC=CC=C2C=N1
- Cas Id
- Ob Score
- Mol Logp
- 2.5432
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-methylisoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylisoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methylisoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1125-80-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1125-80-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
4QUO6NYB5J
Role
alias
Source
HERB_v2
Preferred
No
Name
4QUO6NYB5J
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0110357
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 0110357
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-412-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 214-412-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinoline, 3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinoline, 3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 4619
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 4619
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 475
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 475
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4QUO6NYB5J
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4QUO6NYB5J
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1125-80-03-Methyl-isoquinoline4QUO6NYB5JBRN 0110357EINECS 214-412-5Isoquinoline, 3-methyl-NSC 4619NSC 475UNII-4QUO6NYB5J
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008952
Tcmid
36817
Pub Chem
14306
Tcmbank
TCMBANKIN025496
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
Mol Wt
143.189
Smiles
CC1=CC2=CC=CC=C2C=N1
Mol Log P
2.543220000000001
In Ch Ikey
FVVXWRGARUACNW-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.552
Num Hacceptors
1
Isomeric Smiles
CC1=CC2=CC=CC=C2C=N1
Canonical Smiles
CC1=CC2=CC=CC=C2C=N1
Herb Alias Names
1125-80-0Isoquinoline, 3-methyl-3-Methyl-isoquinolineNSC 475UNII-4QUO6NYB5J4QUO6NYB5JNSC 4619EINECS 214-412-5BRN 0110357
Molecular Weight
143.18 g/mol
Molecular Formula
C10H9N
Molecular Formula
C10H9N
Num Rotatable Bonds
0