ITCMDBv1
IngredientID 5746

4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one

C17H19NO4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5746
Core Entity Id
9575
Source Entity Count
1
Preferred Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one
Name En
Pubchem Id
11243539
Smiles Canonical
CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Molecular Formula
C17H19NO4
Molecular Weight
301.3420
Inchikey
BMCQLKYNTFQTRN-UHFFFAOYSA-N
Inchi
InChI=1S/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
Isomeric Smiles
CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Cas Id
Ob Score
46.1105
Mol Logp
2.2434
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.7950
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4,8-Dimethoxy-1-Methyl-3-(3-Methyl-2-Oxobut-3-Enyl)Quinolin-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)quinolin-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(2-keto-3-methyl-but-3-enyl)-4,8-dimethoxy-1-methyl-carbostyril
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxo-but-3-enyl)quinolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)-2-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
BMCQLKYNTFQTRN-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BMCQLKYNTFQTRN-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(2-keto-3-methyl-but-3-enyl)-4,8-dimethoxy-1-methyl-carbostyril4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxo-but-3-enyl)quinolin-2-one4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobut-3-enyl)-2-quinolinoneBMCQLKYNTFQTRN-UHFFFAOYSA-InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010141
Npass
NPC195682
Tcmid
16189
Tcmsp
MOL008177
Sym Map
SMIT09496
Pub Chem
11243539
Tcmbank
TCMBANKIN007587

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
Mol Wt
301.342
Mol Log P
2.2434
Version
v1,v2
In Ch Ikey
BMCQLKYNTFQTRN-UHFFFAOYSA-N
Ob Score
46.1105178946.11051846.111
Suppress
0
Num Hdonors
0
Drug Likeness
0.795
Num Hacceptors
5
Isomeric Smiles
CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Molecule Weight
301.37
Canonical Smiles
CC(=C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Herb Alias Names
BMCQLKYNTFQTRN-UHFFFAOYSA-InChI=1/C17H19NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8H,1,9H2,2-5H3
Molecular Weight
301.37
Molecular Formula
C17H19NO4
Num Rotatable Bonds
5