Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2899
- Core Entity Id
- 6412
- Source Entity Count
- 1
- Preferred Name
- 2-tridecyl-4-(1h)-quinolone
- Name En
- Pubchem Id
- 594530
- Smiles Canonical
- CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
- Molecular Formula
- C22H33NO
- Molecular Weight
- 327.5120
- Inchikey
- FNWGQRPIGZVQLF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24)
- Isomeric Smiles
- CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
- Cas Id
- Ob Score
- Mol Logp
- 6.3816
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Tridecyl-4(1H)-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Tridecyl-4-(1H)-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-tridecyl-4-(1h)-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-tridecyl-4-(1h)-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-tridecyl-4-(1h)-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Tridecyl-1H-quinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Tridecyl-1H-quinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tridecyl-4(1H)-quinolinone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tridecyl-4(1H)-quinolinone #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-tridecyl-4(1h)-quinolone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL16431027
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16431027
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Tridecyl-4(1H)-Quinolone2-Tridecyl-1H-quinolin-4-one2-Tridecyl-4(1H)-quinolinone #SCHEMBL16431027
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006843
Tcmid
2160932104
Sym Map
SMIT17997
Pub Chem
594530
Tcmbank
TCMBANKIN012145
Etcm Ingredient
2-Tridecyl-4-(1H)-quinolone
Itcmdb Generated
ITX-INGREDIENT-C3ED53EA8104
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-18-22(24)20-16-13-14-17-21(20)23-19/h13-14,16-18H,2-12,15H2,1H3,(H,23,24)
Mol Wt
327.5119999999999
Smiles
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
Mol Log P
6.381600000000007
Version
v1
In Ch Ikey
FNWGQRPIGZVQLF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.451
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
Canonical Smiles
CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1
Herb Alias Names
2-Tridecyl-1H-quinolin-4-oneSCHEMBL164310272-Tridecyl-4(1H)-quinolinone #
Molecular Weight
327.260
Molecular Weight
327.5 g/mol
Molecular Formula
C22H33NO
Molecular Formula
C22H33NO
Molecular Formula
C22H33NO
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.472
Quantitative Estimate Of Drug Likeness（Qed）
0.451