ITCMDBv1
IngredientID 39627

1-methyl-2-[(z)-5-undecenyl]-4-(1h)-quinolone

C21H29NO

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39627
Core Entity Id
75283
Source Entity Count
1
Preferred Name
1-methyl-2-[(z)-5-undecenyl]-4-(1h)-quinolone
Name En
Pubchem Id
5319809
Smiles Canonical
CCCCCC=CCCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Formula
C21H29NO
Molecular Weight
311.4690
Inchikey
JWKBGGZMJGQAIK-FPLPWBNLSA-N
Inchi
InChI=1S/C21H29NO/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/h7-8,12-13,15-17H,3-6,9-11,14H2,1-2H3/b8-7-
Isomeric Smiles
CCCCC/C=C\CCCCC1=CC(=O)C2=CC=CC=C2N1C
Cas Id
Ob Score
Mol Logp
5.3878
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
9
Drug Likeness
0.4490
Polar Surface Area
20.3100
Molecular Volume
277.4800
Alogp
6.2650

Names

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

Name
1-Methyl-2-[(Z)-5-Undecenyl]-4(1H)-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-2-[(z)-5-undecenyl]-4-(1h)-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-2-[(z)-5-undecenyl]-4-(1h)-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-1-Methyl-2-(undec-5-en-1-yl)quinolin-4(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1-Methyl-2-(undec-5-en-1-yl)quinolin-4(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinolone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
182056-11-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
182056-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-(5Z)-5-undecen-1-yl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4(1H)-Quinolinone, 1-methyl-2-(5Z)-5-undecen-1-yl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1643834
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1643834
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0637524
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0637524
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-60290
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-60290
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10907
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10907
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-[(z)-5-undecenyl]-4(1h)-quinolone
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-Methyl-2-[(Z)-5-Undecenyl]-4(1H)-Quinolone吴茱萸WU ZHU YUMedicinal Evodia(Z)-1-Methyl-2-(undec-5-en-1-yl)quinolin-4(1H)-one1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one182056-11-74(1H)-Quinolinone, 1-methyl-2-(5Z)-5-undecen-1-yl-CHEMBL1643834CS-0637524DA-60290HY-N10907

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002757
Npass
NPC291962
Tcmid
1479131694
Sym Map
SMIT16741
Pub Chem
5319809
Tcmbank
TCMBANKIN013994TCMBANKIN038305
Etcm Ingredient
1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinolone
Itcmdb Generated
ITX-INGREDIENT-AA1F1F224326ITX-INGREDIENT-B1689755D8BD

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82791
Jx
1.70897
Jy
1.74234
Bic
0.7801
Cic
0.69565
Phi
7.11622
Sic
0.84621
Log D
6.265
Sc 0
23
Sc 1
24
Sc 2
30
Type
Other ingredients
Alog P
6.265
Chi 0
16.4934
Chi 1
11.2364
Chi 2
9.06145
In Ch I
InChI=1S/C21H29NO/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/h7-8,12-13,15-17H,3-6,9-11,14H2,1-2H3/b8-7-
Mol Wt
311.469
Pmi X
166.949
Energy
27.43
Sc 3 C
5
Sc 3 P
38
Smiles
CCCCCC=CCCCCC1=CC(=O)C2=CC=CC=C2N1C
Zagreb
108
Chi 3 C
0.86698
Chi 3 P
7.37767
Chi V 0
14.5538
Chi V 1
8.96374
Chi V 2
6.28905
Kappa 1
19.3264
Kappa 2
10.78
Kappa 3
6.09418
Mol Log P
5.387800000000005
Sc 3 Ch
0
Version
v1
Alog P Mr
102.196
Chi 3 Ch
0
Dipole X
6.79583
Dipole Y
-6.0271
Dipole Z
0.00034
Iac Mean
1.21736
In Ch Ikey
JWKBGGZMJGQAIK-FPLPWBNLSA-N
Is Chiral
0
Suppress
0
Tcm Name
吴茱萸
Admet Bbb
1.456
Chi V 3 C
0.39873
Chi V 3 P
4.4541
Es Sum D O
12.187
Es Sum T N
0
E Adj Equ
277.67
E Adj Mag
354.413
Hba Count
1
Hbd Count
0
Iac Total
63.3027
Jurs Rasa
0.92315
Jurs Rncg
0.21504
Jurs Rncs
9.21644
Jurs Rpcg
0.71355
Jurs Rpcs
5.51493
Jurs Rpsa
0.07684
Jurs Sasa
577.679
Jurs Tasa
533.29
Jurs Tpsa
44.3895
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
99.8958
Shadow Xz
52.5124
Shadow Yz
25.996
Shadow Nu
5.36648
Tcm Name2
WU ZHU YU
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/14799.mol2
Reference
9, 877
Chi V 3 Ch
0
Dipole Mag
9.08346
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
17.5227
Kappa 2 Am
9.34063
Kappa 3 Am
5.09001
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
7.856
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.846
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.443
Es Sum Dss C
1.282
Es Sum S Ch3
4.3
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.163
Jurs Dpsa 1
-476.238
Jurs Dpsa 3
39.5267
Jurs Fnsa 1
0.91219
Jurs Fnsa 2
-1.22653
Jurs Fnsa 3
-0.06515
Jurs Fpsa 1
0.0878
Jurs Fpsa 2
0.02315
Jurs Fpsa 3
0.00328
Jurs Pnsa 1
526.959
Jurs Pnsa 2
-708.537
Jurs Pnsa 3
-37.6315
Jurs Ppsa 1
50.7205
Jurs Ppsa 3
1.89525
Jurs Wnsa 1
304.413
Jurs Wnsa 2
-409.307
Jurs Wnsa 3
-21.7389
Jurs Wpsa 1
29.3002
Jurs Wpsa 3
1.09485
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia
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
9.585
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
6.265
Admet Ext Ppb
0.487582
Drug Likeness
0.449
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
3
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
29
Num Ring Bonds
11
Organic Count
23
Rad Of Gyration
4.30818
Shadow Xyfrac
0.58233
Shadow Xzfrac
0.84541
Shadow Yzfrac
0.81323
Strain Energy
16.76
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
311.225
Molecular Sasa
586.621
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2575
Shadow Ylength
9.39583
Shadow Zlength
3.40213
Admet Bbb Level
0
Isomeric Smiles
CCCCC/C=C\CCCCC1=CC(=O)C2=CC=CC=C2N1C
Molecular Savol
507.41
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.619383
Admet Solubility
-6.201
Canonical Smiles
CCCCCC=CCCCCC1=CC(=O)C2=CC=CC=C2N1C
Herb Alias Names
4(1H)-Quinolinone, 1-methyl-2-(5Z)-5-undecen-1-yl-182056-11-7(Z)-1-Methyl-2-(undec-5-en-1-yl)quinolin-4(1H)-one1-methyl-2-[(Z)-undec-5-enyl]quinolin-4-one1-Methyl-2-[(Z)-5-undecenyl]-4(1H)-quinoloneCHEMBL1643834HY-N10907DA-60290CS-0637524
Minimized Energy
10.67
Molecular Weight
311.220
Molecular Volume
277.48
Molecular Weight
311.5 g/mol
Num Macro Chains
0
Molecular Formula
C21H29NO
Molecular Formula
C21H29NO
Molecular Formula
C21H29NO
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
38.6157
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.511
Admet Ext Hepatotoxic
-8.57875
Admet Unknown Alog P98
0
Molecular Surface Area
358.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
1
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
0.065
Admet Ext Ppb Applicability#Md
11.9806
Fda Maximum Daily Dose (Fdamdd)
0.562
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4273
Admet Ext Ppb Applicability#Mdpvalue
0.098847
Molecular Fractional Polar Surface Area
0.056
Admet Ext Hepatotoxic Applicability#Md
12.5146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001147
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.449