Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2279
- Core Entity Id
- 5721
- Source Entity Count
- 1
- Preferred Name
- 2-(nonan-8-one)-n-methyl-4-quinolone
- Name En
- Pubchem Id
- 9851626
- Smiles Canonical
- CCCCCCC=CCC1=C(C(=O)C2=CC=CC=C2N1O)C
- Molecular Formula
- C19H25NO2
- Molecular Weight
- 299.4140
- Inchikey
- HMCYNESTDVUAKN-CMDGGOBGSA-N
- Inchi
- InChI=1S/C19H25NO2/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20(17)22/h8-12,14,22H,3-7,13H2,1-2H3/b9-8+
- Isomeric Smiles
- CCCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6163
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-(Nonan-8-one)-N-methyl-4-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(nonan-8-one)-n-methyl-4-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(nonan-8-one)-n-methyl-4-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蒙大拿云翔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MENG DA NA YUN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Montana Rue*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-hydroxy-3-methyl-2-[(E)-non-2-enyl]quinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-3-methyl-2-[(E)-non-2-enyl]quinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204529
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204529
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4752770
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4752770
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2870551
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2870551
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8086068
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8086068
Role
alias
Source
itcmdb_public
Preferred
No
Name
YM-30059
Role
alias
Source
HERB_v2
Preferred
No
Name
YM-30059
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蒙大拿云翔MENG DA NA YUN XIANGMontana Rue*1-hydroxy-3-methyl-2-[(E)-non-2-enyl]quinolin-4-oneCHEBI:204529CHEMBL4752770SCHEMBL2870551SCHEMBL8086068YM-30059
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006131
Tcmid
15681
Pub Chem
9851626
Tcmbank
TCMBANKIN043613
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H25NO2/c1-3-4-5-6-7-8-9-13-17-15(2)19(21)16-12-10-11-14-18(16)20(17)22/h8-12,14,22H,3-7,13H2,1-2H3/b9-8+
Mol Wt
299.414
Mol Log P
4.616320000000004
In Ch Ikey
HMCYNESTDVUAKN-CMDGGOBGSA-N
Tcm Name
蒙大拿云翔
Tcm Name2
MENG DA NA YUN XIANG
Mol2 Path
/TCM_database/2007_3d_all/15690.mol2
Reference
3910
Num Hdonors
1
Tcm Name En
Montana Rue*
Drug Likeness
0.46
Num Hacceptors
3
Isomeric Smiles
CCCCCC/C=C/CC1=C(C(=O)C2=CC=CC=C2N1O)C
Canonical Smiles
CCCCCCC=CCC1=C(C(=O)C2=CC=CC=C2N1O)C
Herb Alias Names
YM-300591-hydroxy-3-methyl-2-[(E)-non-2-enyl]quinolin-4-oneSCHEMBL2870551SCHEMBL8086068CHEMBL4752770CHEBI:204529
Molecular Formula
C19H25NO2
Num Rotatable Bonds
7