ITCMDBv1
IngredientID 39622

1-methyl-2-nonyl-4-quinolone

C19H27NO

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39622
Core Entity Id
75224
Source Entity Count
1
Preferred Name
1-methyl-2-nonyl-4-quinolone
Name En
Pubchem Id
13967189
Smiles Canonical
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Formula
C19H27NO
Molecular Weight
285.4310
Inchikey
VFTNLBNOOKRUQH-UHFFFAOYSA-N
Inchi
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3
Isomeric Smiles
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Cas Id
59443-02-6
Ob Score
31.5428
Mol Logp
12.6336
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
10
Drug Likeness
0.0940
Polar Surface Area
20.3100
Molecular Volume
257.5900
Alogp
5.7970

Names

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

Name
4(1H)-Quinolinone, 1-Methyl-2-Undecyl-
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-2-Nonacosyl-4-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-2-Nonyl-4-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-2-Undecyl-4-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methyl-2-nonacosyl-4-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-2-nonacosyl-4-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-2-nonacosyl-4-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-2-nonacosyl-4-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-methyl-2-nonyl-4-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-2-nonyl-4-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-2-undecyl-4(1h)-quinolinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-2-undecyl-4(1h)-quinolinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-2-undecyl-4(1h)-quinolinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-2-undecyl-4-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-2-undecyl-4-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-methyl-2-undecyl-4-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-2-undecyl-4-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4(1H)-Quinolinone, 1-Methyl-2-Undecyl-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-METHYL-2-NONYLQUINOLIN-4-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-METHYL-2-NONYLQUINOLIN-4-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-n-nonyl-4(1H) quinolone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-n-nonyl-4(1H) quinolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-nonyl-4(1H)-quinolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-nonyl-4(1H)-quinolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-nonyl-4(1H)-quinolone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-nonyl-4-quinolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-nonyl-4-quinolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-nonylquinolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-nonylquinolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-undecyl-1,4-dihydroquinoline-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-undecyl-1,4-dihydroquinoline-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-undecyl-4(1H)-quinolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-undecyl-4(1H)-quinolone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-undecylquinolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-undecylquinolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-nonyl-4(1h)-quinolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-undecyl-4(1H)-Quinolinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-undecyl-4(1H)-Quinolinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-undecylquinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-undecylquinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-nonyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-nonyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-undecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-undecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
59443-02-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
59443-02-6
Role
alias
Source
HERB_v2
Preferred
No
Name
68353-24-2
Role
alias
Source
HERB_v2
Preferred
No
Name
68353-24-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5279291
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5279291
Role
alias
Source
itcmdb_public
Preferred
No
Name
DT3ECS6LN5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DT3ECS6LN5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415762
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10415762
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90553439
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90553439
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5463807
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5463807
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-Nonyl-4(1H)-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methyl-2-nonyl-4(1H)-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
疏毛吴茱萸，石虎，吴茱萸 Evodia rutaecarpa
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal evodia fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4(1H)-Quinolinone, 1-Methyl-2-Undecyl-1-Methyl-2-Nonacosyl-4-Quinolone1-Methyl-2-Undecyl-4-Quinolone1-methyl-2-undecyl-4(1h)-quinolinone1-METHYL-2-NONYLQUINOLIN-4-ONE1-Methyl-2-n-nonyl-4(1H) quinolone1-Methyl-2-nonyl-4(1H)-quinolinone1-Methyl-2-nonyl-4(1H)-quinolone1-Methyl-2-nonyl-4-quinolinone1-Methyl-2-nonylquinolin-4(1H)-one1-Methyl-2-undecyl-1,4-dihydroquinoline-4-one1-Methyl-2-undecyl-4(1H)-quinolone1-Methyl-2-undecylquinolin-4(1H)-one1-methyl-2-undecylquinolin-4-one4(1H)-Quinolinone, 1-methyl-2-nonyl-59443-02-668353-24-2CHEMBL5279291DT3ECS6LN5DTXSID10415762DTXSID90553439SCHEMBL5463807吴茱萸疏毛吴茱萸，石虎，吴茱萸 Evodia rutaecarpaMedicinal evodia fruit17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
59443-02-668353-24-2
Herb
HBIN002744HBIN002745HBIN002746HBIN002747HBIN002752HBIN002753HBIN002754HBIN002755
Npass
NPC279691NPC287297NPC3318
Tcmid
146161479326887
Tcmsp
MOL003964MOL003972MOL004345
Sym Map
SMIT05960SMIT05967SMIT06281SMIT16685SMIT16743SMIT19039SMIT21417
Tcm Id
91569158
Pub Chem
1396718953197345319811
Tcmbank
TCMBANKIN030759TCMBANKIN060995TCMBANKIN061015TCMBANKIN053520
Etcm Ingredient
1-methyl-2-nonacosyl-4-quinolone1-methyl-2-undecyl-4-quinolone1-Methyl-2-nonyl-4(1H)-quinolone
Itcmdb Generated
ITX-INGREDIENT-15A3B3EE1F9EITX-INGREDIENT-D4C17685C784ITX-INGREDIENT-E1E0AA1DE5BDITX-INGREDIENT-45373B513637ITX-INGREDIENT-92FB02553544

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.46328
Jx
1.7786
Jy
1.81712
Bic
0.72836
Cic
0.92903
Phi
6.03522
Sic
0.78848
Log D
5.797
Sc 0
21
Sc 1
22
Sc 2
28
Type
Blood ingredientsOther ingredients
Alog P
5.797
Chi 0
15.0791
Chi 1
10.2364
Chi 2
8.35434
In Ch I
InChI=1S/C19H27NO/c1-3-4-5-6-7-8-9-12-16-15-19(21)17-13-10-11-14-18(17)20(16)2/h10-11,13-15H,3-9,12H2,1-2H3InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3InChI=1S/C39H67NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-36-35-39(41)37-33-30-31-34-38(37)40(36)2/h30-31,33-35H,3-29,32H2,1-2H3
Mol Wt
285.431313.485565.9710000000003
Pmi X
80.9242
Energy
27.43
Sc 3 C
5
Sc 3 P
36
Smiles
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Zagreb
100
37 Flag
37
Chi 3 C
0.86698
Chi 3 P
6.87767
Chi V 0
13.3991
Chi V 1
8.31391
Chi V 2
5.94741
C Count
19
Kappa 1
17.3554
Kappa 2
9.20918
Kappa 3
5
Mol Log P
12.633599999999984.8316000000000045.611800000000006
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
91.878
Chi 3 Ch
0
Dipole X
6.24056
Dipole Y
-3.80612
Dipole Z
0.00037
Iac Mean
1.22886
In Ch Ikey
VFTNLBNOOKRUQH-UHFFFAOYSA-NXIGBBPQAXHSVSN-UHFFFAOYSA-NZLIHBZFNMQLPOT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.54278231.542782431.54347.5947.5904706747.59047148.41948.41946651
Suppress
0
Tcm Name
吴茱萸
Admet Bbb
1.311
Chi V 3 C
0.39873
Chi V 3 P
4.29586
Es Sum D O
12.145
Es Sum T N
0
E Adj Equ
250.17
E Adj Mag
325.212
Hba Count
1
Hbd Count
0
Iac Total
58.9856
Jurs Rasa
0.91629
Jurs Rncg
0.23865
Jurs Rncs
10.2283
Jurs Rpcg
0.71355
Jurs Rpcs
5.51493
Jurs Rpsa
0.0837
Jurs Sasa
530.34
Jurs Tasa
485.951
Jurs Tpsa
44.3895
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
90.734
Shadow Xz
56.0079
Shadow Yz
21.9632
Shadow Nu
5.69733
Tcm Name2
疏毛吴茱萸，石虎，吴茱萸 Evodia rutaecarpa
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/吴茱萸/疏毛吴茱萸 Evodia rutaecarpa/structure/3D/1-methyl-2-nonyl-4(1H)-quinolone.mol2
Chi V 3 Ch
0
Dipole Mag
7.30966
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.812
Kappa 2 Am
8.01541
Kappa 3 Am
4.19687
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.874
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.867
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.818
Es Sum Dss C
1.313
Es Sum S Ch3
4.318
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.174
Jurs Dpsa 1
-430.348
Jurs Dpsa 3
35.917
Jurs Fnsa 1
0.90572
Jurs Fnsa 2
-1.09735
Jurs Fnsa 3
-0.06416
Jurs Fpsa 1
0.09427
Jurs Fpsa 2
0.02486
Jurs Fpsa 3
0.00357
Jurs Pnsa 1
480.344
Jurs Pnsa 2
-581.964
Jurs Pnsa 3
-34.0226
Jurs Ppsa 1
49.9959
Jurs Ppsa 3
1.89447
Jurs Wnsa 1
254.746
Jurs Wnsa 2
-308.639
Jurs Wnsa 3
-18.0435
Jurs Wpsa 1
26.5148
Jurs Wpsa 3
1.00471
Num Pi Bonds
0
Tcm Name En
Medicinal evodia fruit
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
20.653
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.154
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
5.797
Admet Ext Ppb
1.27259
Drug Likeness
0.0940.5220.637
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
11
Organic Count
21
Rad Of Gyration
4.10744
Shadow Xyfrac
0.57379
Shadow Xzfrac
0.84994
Shadow Yzfrac
0.79132
Strain Energy
16.5
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
285.209
Molecular Sasa
543.522
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.376
Shadow Ylength
8.16102
Shadow Zlength
3.4009
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Savol
468.673
Molecule Weight
285.47313.53566.07
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.579368
Admet Solubility
-5.91
Canonical Smiles
CCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1CCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C
Minimized Energy
10.93
Molecular Weight
313.240565.520
Molecular Volume
257.59
Molecular Weight
285.4 g/mol313.48313.5 g/mol
Molecule Formula
C21H31NO
Num Macro Chains
0
Molecular Formula
C21H31NOC39H67NO
Molecular Formula
C19H27NOC21H31NO
Molecular Formula
C19H27NOC21H31NOC39H67NO
Num Rotatable Bonds
10288
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.629
Admet Ext Hepatotoxic
-10.9227
Admet Unknown Alog P98
0
Molecular Surface Area
327.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
20.31
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
11.6019
Fda Maximum Daily Dose (Fdamdd)
0.2520.370
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7383
Admet Ext Ppb Applicability#Mdpvalue
0.208932
Molecular Fractional Polar Surface Area
0.061
Admet Ext Hepatotoxic Applicability#Md
12.0236
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.035556
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000147
Quantitative Estimate Of Drug Likeness（Qed）
0.0940.522