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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5956
- Core Entity Id
- 9804
- Source Entity Count
- 1
- Preferred Name
- 4-ethoxycarbonyl-2-quinolone
- Name En
- Pubchem Id
- 160782
- Smiles Canonical
- CCOC(=O)c1cc(=O)[nH]c2ccccc12
- Molecular Formula
- C12H11NO3
- Molecular Weight
- 217.2240
- Inchikey
- WTHATVQLTWYSCI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,13,14)
- Isomeric Smiles
- CCOC(=O)C1=CC(=O)NC2=CC=CC=C21
- Cas Id
- 5466-27-3
- Ob Score
- 66.9680
- Mol Logp
- 1.7048
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7790
- Polar Surface Area
- 55.4000
- Molecular Volume
- 163.6100
- Alogp
- 1.4160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Ethoxycarbonyl-2-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Ethoxycarbonyl-2-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-ethoxycarbonyl-2-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-ethoxycarbonyl-2-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
YA DAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Java Brucea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-Quinolinecarboxylic acid, 2-hydroxy-, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Quinolinecarboxylic acid, 2-hydroxy-, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
5466-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5466-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 2-oxo-1,2-dihydro-4-quinolinecarboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl 2-oxo-1,2-dihydro-4-quinolinecarboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl 2-oxo-1,2-dihydroquinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD02041443
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD02041443
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC25661
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC25661
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_546855
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_546855
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2-hydroxyquinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2-hydroxyquinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 2-oxo-1H-quinoline-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 2-oxo-1H-quinoline-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(ethoxycarbonyl)quinolin-2-(1H)-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
YA DAN ZIJava Brucea4-Quinolinecarboxylic acid, 2-hydroxy-, ethyl ester5466-27-3Ethyl 2-oxo-1,2-dihydro-4-quinolinecarboxylateEthyl 2-oxo-1,2-dihydroquinoline-4-carboxylateMFCD02041443NSC25661Oprea1_546855ethyl 2-hydroxyquinoline-4-carboxylateethyl 2-oxo-1H-quinoline-4-carboxylate4-(ethoxycarbonyl)quinolin-2-(1H)-one
Cross References
Trusted external identifiers retained for this final record.
Cas
5466-27-3
Herb
HBIN010378
Npass
NPC194040
Tcmid
257557397
Tcmsp
MOL008059
Sym Map
SMIT01063SMIT15322
Pub Chem
160782
Tcmbank
TCMBANKIN016478TCMBANKIN002151TCMBANKIN061256
Etcm Ingredient
4-(ethoxycarbonyl)quinolin-2-(1H)-one
Itcmdb Generated
ITX-INGREDIENT-843FD7102040ITX-INGREDIENT-78BC8F11402CITX-INGREDIENT-D151501B0DEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.3516
Jy
2.46037
Bic
0.80135
Cic
0.375
Phi
2.83023
Sic
0.90625
Log D
1.416
Sc 0
16
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
1.416
Chi 0
11.5436
Chi 1
7.71954
Chi 2
6.71478
In Ch I
InChI=1S/C12H11NO3/c1-2-16-12(15)9-7-11(14)13-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3,(H,13,14)
Mol Wt
217.224
Pmi X
94.7098
Cas Id
5466-27-3
Energy
16.42
Sc 3 C
5
Sc 3 P
30
Smiles
c1([H])c([H])c(C(C(=O)OC([H])([H])C([H])([H])[H])=C([H])C(=O)N2[H])c2c([H])c1[H]
Zagreb
80
37 Flag
37
Chi 3 C
0.9632
Chi 3 P
5.37238
Chi V 0
8.8186
Chi V 1
5.01285
Chi V 2
3.31331
C Count
12
Kappa 1
12.4567
Kappa 2
5.55765
Kappa 3
2.83111
Mol Log P
1.7048
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
59.089
Chi 3 Ch
0
Dipole X
-0.46971
Dipole Y
-1.98449
Dipole Z
0.00114
Iac Mean
1.57606
In Ch Ikey
WTHATVQLTWYSCI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
66.96866.96841188
Suppress
0
Tcm Name
鸦胆子
Admet Bbb
-0.608
Chi V 3 C
0.31709
Chi V 3 P
2.24588
Es Sum D O
22.985
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
3
Hbd Count
1
Iac Total
42.5538
Jurs Rasa
0.66932
Jurs Rncg
0.22611
Jurs Rncs
2.81036
Jurs Rpcg
0.41071
Jurs Rpcs
3.57112
Jurs Rpsa
0.33067
Jurs Sasa
384.308
Jurs Tasa
257.225
Jurs Tpsa
127.082
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.9336
Shadow Xz
34.2535
Shadow Yz
25.0549
Shadow Nu
3.5791
Tcm Name2
YA DAN ZI
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2904.mol2
Reference
2, 156
Chi V 3 Ch
0
Dipole Mag
2.03931
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
4.899
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.5736
Kappa 2 Am
4.28273
Kappa 3 Am
2.04302
Num Hdonors
1
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
2
Es Count T N
0
Es Sum Aa Ch
7.132
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.332
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.264
Es Sum Dss C
-0.465
Es Sum S Ch3
1.729
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.663
Es Sum Sss N
0
Jurs Dpsa 1
-217.172
Jurs Dpsa 3
46.687
Jurs Fnsa 1
0.78254
Jurs Fnsa 2
-1.08114
Jurs Fnsa 3
-0.10291
Jurs Fpsa 1
0.21745
Jurs Fpsa 2
0.1554
Jurs Fpsa 3
0.01858
Jurs Pnsa 1
300.74
Jurs Pnsa 2
-415.491
Jurs Pnsa 3
-39.5465
Jurs Ppsa 1
83.5681
Jurs Ppsa 3
7.14051
Jurs Wnsa 1
115.577
Jurs Wnsa 2
-159.676
Jurs Wnsa 3
-15.198
Jurs Wpsa 1
32.1159
Jurs Wpsa 3
2.74415
Num Pi Bonds
0
Tcm Name En
Java Brucea
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
56.341
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.291
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
4
Num H Donors
1
Admet Alog P98
1.416
Admet Ext Ppb
-0.40252
Drug Likeness
0.779
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
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.57949
Shadow Xyfrac
0.55912
Shadow Xzfrac
0.82695
Shadow Yzfrac
0.79669
Strain Energy
18
Es Count Ss Ch2
1
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
217.074
Molecular Sasa
397.722
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1758
Shadow Ylength
9.24439
Shadow Zlength
3.40191
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
CCOC(=O)C1=CC(=O)NC2=CC=CC=C21
Molecular Savol
352.577
Molecule Weight
217.24
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00031
Admet Solubility
-2.483
Canonical Smiles
CCOC(=O)C1=CC(=O)NC2=CC=CC=C21
Herb Alias Names
ethyl 2-hydroxyquinoline-4-carboxylate5466-27-3ethyl 2-oxo-1H-quinoline-4-carboxylateEthyl 2-oxo-1,2-dihydroquinoline-4-carboxylate4-Quinolinecarboxylic acid, 2-hydroxy-, ethyl esterNSC25661MFCD02041443Ethyl 2-oxo-1,2-dihydro-4-quinolinecarboxylateOprea1_546855
Minimized Energy
-1.58
Molecular Weight
217.070
Molecular Volume
163.61
Molecular Weight
217.221
Molecule Formula
C12H11NO3
Num Macro Chains
0
Molecular Formula
C12H11NO3
Molecular Formula
C12H11NO3
Molecular Formula
C12H11NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
91.4478
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.511
Admet Ext Hepatotoxic
-3.69286
Admet Unknown Alog P98
0
Molecular Surface Area
218.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.229
Admet Ext Ppb Applicability#Md
13.2546
Fda Maximum Daily Dose (Fdamdd)
0.074
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6606
Admet Ext Ppb Applicability#Mdpvalue
0.002263
Molecular Fractional Polar Surface Area
0.253
Admet Ext Hepatotoxic Applicability#Md
10.0041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00604
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.089239
Quantitative Estimate Of Drug Likeness（Qed）
0.779