ITCMDBv1
IngredientID 5747

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

C17H21NO4

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5747
Core Entity Id
9576
Source Entity Count
1
Preferred Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Name En
Pubchem Id
11278088
Smiles Canonical
CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Molecular Formula
C17H21NO4
Molecular Weight
303.3580
Inchikey
DIUJWBJYQHUELV-UHFFFAOYSA-N
Inchi
InChI=1S/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3
Isomeric Smiles
CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Cas Id
Ob Score
37.3960
Mol Logp
2.3233
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.8500
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-Oxobutyl)Quinolin-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(2-keto-3-methyl-butyl)-4,8-dimethoxy-1-methyl-carbostyril
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxo-butyl)quinolin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)-2-quinolinone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL522635
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522635
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIUJWBJYQHUELV-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
DIUJWBJYQHUELV-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3
Role
alias
Source
HERB_v2
Preferred
No
Name
orixalone A
Role
alias
Source
itcmdb_public
Preferred
No
Name
orixalone A
Role
alias
Source
HERB_v2
Preferred
No
Name
Orixalone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
臭山羊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU SHAN YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Orixa
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(2-keto-3-methyl-butyl)-4,8-dimethoxy-1-methyl-carbostyril4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxo-butyl)quinolin-2-one4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)-2-quinolinoneCHEMBL522635DIUJWBJYQHUELV-UHFFFAOYSA-InChI=1/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3orixalone A臭山羊CHOU SHAN YANGJapanese Orixa

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010142HBIN038279
Npass
NPC301163
Tcmid
16188
Tcmsp
MOL008193
Sym Map
SMIT09512
Pub Chem
11278088
Tcmbank
TCMBANKIN003902TCMBANKIN041313
Etcm Ingredient
4,8-dimethoxy-1-methyl-3-(3-methyl-2-oxobutyl)quinolin-2-one
Itcmdb Generated
ITX-INGREDIENT-03865534C52F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3
Mol Wt
303.3580000000001
Mol Log P
2.3233
Version
v1,v2
In Ch Ikey
DIUJWBJYQHUELV-UHFFFAOYSA-N
Ob Score
37.39637.3964175337.396418
Suppress
0
Tcm Name
臭山羊
Tcm Name2
CHOU SHAN YANG
Mol2 Path
/TCM_database/2007_3d_all/16199.mol2
Reference
4774
Num Hdonors
0
Tcm Name En
Japanese Orixa
Drug Likeness
0.85
Num Hacceptors
5
Isomeric Smiles
CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Molecule Weight
303.39
Canonical Smiles
CC(C)C(=O)CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC
Herb Alias Names
orixalone ACHEMBL522635DIUJWBJYQHUELV-UHFFFAOYSA-InChI=1/C17H21NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10H,9H2,1-5H3
Molecular Weight
303.150
Molecular Weight
303.39
Molecular Formula
C17H21NO4
Molecular Formula
C17H21NO4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.850