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
- 35089
- Core Entity Id
- 42187
- Source Entity Count
- 1
- Preferred Name
- Thalifoline
- Name En
- Pubchem Id
- 89048
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1=O)O)OC
- Molecular Formula
- C11H13NO3
- Molecular Weight
- 207.2290
- Inchikey
- WPKMGEQXTYQXGI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C1=O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.0289
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalifoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalifoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalifoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalifoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长叶厚壳桂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE HOU KE GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longleaf Cryptocarya*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1(2H)-Isoquinolinone, 3,4-dihydro-7-hydroxy-6-methoxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(2H)-Isoquinolinone, 3,4-dihydro-7-hydroxy-6-methoxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
21796-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
21796-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1(2H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67409
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1813177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1813177
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90176208
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90176208
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalifolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalifolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPKMGEQXTYQXGI-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
WPKMGEQXTYQXGI-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长叶厚壳桂CHANG YE HOU KE GUILongleaf Cryptocarya*1(2H)-Isoquinolinone, 3,4-dihydro-7-hydroxy-6-methoxy-2-methyl-21796-15-67-Hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1(2H)-oneCHEBI:67409CHEMBL1813177DTXSID90176208ThalifolinWPKMGEQXTYQXGI-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046199
Npass
NPC135006
Tcmid
21239
Pub Chem
89048
Tcmbank
TCMBANKIN037605
Etcm Ingredient
Thalifoline
Itcmdb Generated
ITX-INGREDIENT-AD522D6E3DCE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H13NO3/c1-12-4-3-7-5-10(15-2)9(13)6-8(7)11(12)14/h5-6,13H,3-4H2,1-2H3
Mol Wt
207.229
Mol Log P
1.0289
In Ch Ikey
WPKMGEQXTYQXGI-UHFFFAOYSA-N
Tcm Name
长叶厚壳桂
Tcm Name2
CHANG YE HOU KE GUI
Mol2 Path
/TCM_database/2007_3d_all/21255.mol2
Reference
660, 1521, 3792
Num Hdonors
1
Tcm Name En
Longleaf Cryptocarya*
Drug Likeness
0.748
Num Hacceptors
3
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C1=O)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1=O)O)OC
Herb Alias Names
21796-15-6Thalifolin7-hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1(2H)-one7-Hydroxy-6-methoxy-2-methyl-3,4-dihydroisoquinolin-1-oneCHEMBL1813177CHEBI:674091(2H)-Isoquinolinone, 3,4-dihydro-7-hydroxy-6-methoxy-2-methyl-DTXSID90176208WPKMGEQXTYQXGI-UHFFFAOYSA-N
Molecular Weight
207.090
Molecular Weight
207.23 g/mol
Molecular Formula
C11H13NO3
Molecular Formula
C11H13NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.338
Quantitative Estimate Of Drug Likeness（Qed）
0.748