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Ingredient: 1Target: 2Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55412
- Core Entity Id
- 98423
- Source Entity Count
- 1
- Preferred Name
- 2-undecyl-4(1H)-quinolone
- Name En
- Pubchem Id
- 10063343
- Smiles Canonical
- CCCCCCCCCCCc1cc(=O)c2ccccc2[nH]1
- Molecular Formula
- C20H29NO
- Molecular Weight
- 299.4500
- Inchikey
- KKSIGOUTTVXAKQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.3560
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 29.1000
- Molecular Volume
- 266.1600
- Alogp
- 6.3560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-undecyl-4(1H)-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-undecyl-4(1H)-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053541
Etcm Ingredient
2-undecyl-4(1H)-quinolone
Itcmdb Generated
ITX-INGREDIENT-6B0DCE594D9AITX-INGREDIENT-EB302713D737
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.1867
Jx
1.5761
Jy
1.60165
Bic
0.66288
Cic
1.27272
Phi
7.21233
Sic
0.71459
Log D
6.356
Sc 0
22
Sc 1
23
Sc 2
28
Alog P
6.356
Chi 0
15.6231
Chi 1
10.8089
Chi 2
8.6402
Pmi X
81.6955
Energy
15.56
Sc 3 C
4
Sc 3 P
34
Smiles
c1([H])c([H])c(C(=O)C([H])=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])N2[H])c2c([H])c1[H]
Zagreb
102
37 Flag
37
Chi 3 C
0.74257
Chi 3 P
6.75589
Chi V 0
13.8661
Chi V 1
8.91948
Chi V 2
6.28283
C Count
20
Kappa 1
18.3403
Kappa 2
10.7143
Kappa 3
6.57439
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
96.845
Chi 3 Ch
0
Dipole X
8.05427
Dipole Y
-4.83625
Dipole Z
0.0003
Iac Mean
1.21517
Is Chiral
0
Tcm Name
吴茱萸
Admet Bbb
1.334
Chi V 3 C
0.30532
Chi V 3 P
4.34274
Es Sum D O
12.039
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
1
Hbd Count
1
Iac Total
61.9737
Jurs Rasa
0.90234
Jurs Rncg
0.21804
Jurs Rncs
9.62556
Jurs Rpcg
0.72814
Jurs Rpcs
5.62768
Jurs Rpsa
0.09765
Jurs Sasa
568.519
Jurs Tasa
513.002
Jurs Tpsa
55.5176
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
95.9782
Shadow Xz
62.376
Shadow Yz
22.1402
Shadow Nu
6.33234
Tcm Name2
石虎 Evodia rutaecarpa; 吴茱萸 Evodia rutaecarpa; 疏毛吴茱萸 Evodia rutaecarpa
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/吴茱萸/石虎 Evodia rutaecarpa/structure/3D/2-undecyl-4(1H)-quinolone.mol2
Chi V 3 Ch
0
Dipole Mag
9.39471
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
16.7946
Kappa 2 Am
9.44776
Kappa 3 Am
5.62929
Num Chains
2
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
7.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.749
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.77
Es Sum Dss C
1.214
Es Sum S Ch3
2.261
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.392
Es Sum Sss N
0
Jurs Dpsa 1
-475.29
Jurs Dpsa 3
42.1125
Jurs Fnsa 1
0.918
Jurs Fnsa 2
-1.21733
Jurs Fnsa 3
-0.07075
Jurs Fpsa 1
0.08199
Jurs Fpsa 2
0.02119
Jurs Fpsa 3
0.00332
Jurs Pnsa 1
521.905
Jurs Pnsa 2
-692.073
Jurs Pnsa 3
-40.2225
Jurs Ppsa 1
46.6146
Jurs Ppsa 3
1.89003
Jurs Wnsa 1
296.713
Jurs Wnsa 2
-393.457
Jurs Wnsa 3
-22.8672
Jurs Wpsa 1
26.5013
Jurs Wpsa 3
1.07451
Num Pi Bonds
0
Tcm Name En
Medicinal evodia fruit
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
30.111
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
12.982
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
1
Admet Alog P98
6.356
Admet Ext Ppb
2.09591
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
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 Fragments
1
Num Hydrogens
29
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
4.83697
Shadow Xyfrac
0.54358
Shadow Xzfrac
0.85185
Shadow Yzfrac
0.79403
Strain Energy
17.47
Es Count Ss Ch2
10
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
299.225
Molecular Sasa
578.677
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.5332
Shadow Ylength
8.19964
Shadow Zlength
3.40051
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Molecular Savol
498.278
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
0.677443
Admet Solubility
-5.973
Minimized Energy
-1.91
Molecular Weight
299.220
Molecular Volume
266.16
Molecular Weight
299.45
Num Macro Chains
0
Molecular Formula
C20H29NO
Molecular Formula
C20H29NO
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-7.015
Admet Ext Hepatotoxic
-12.366
Admet Unknown Alog P98
0
Molecular Surface Area
336.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
29.1
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.101
Admet Ext Ppb Applicability#Md
11.9533
Fda Maximum Daily Dose (Fdamdd)
0.497
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6264
Admet Ext Ppb Applicability#Mdpvalue
0.104915
Molecular Fractional Polar Surface Area
0.086
Admet Ext Hepatotoxic Applicability#Md
12.0024
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006482
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00016
Quantitative Estimate Of Drug Likeness（Qed）
0.569