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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27676
- Core Entity Id
- 33945
- Source Entity Count
- 1
- Preferred Name
- N-isobutyl-2 e,4 e-dodedienamide
- Name En
- Pubchem Id
- 6443006
- Smiles Canonical
- CCCCCCCC=CC=CC(=O)NCC(C)C
- Molecular Formula
- C16H29NO
- Molecular Weight
- 251.4140
- Inchikey
- BBRMJCAPNGJKEM-AQASXUMVSA-N
- Inchi
- InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
- Isomeric Smiles
- CCCCCCC/C=C/C=C/C(=O)NCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2315
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3510
- Polar Surface Area
- 29.1000
- Molecular Volume
- 247.9800
- Alogp
- 4.8700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Isobutyl-2 E,4 E-Dodedienamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-Isobutyl-2E,4E-dodedienamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Isobutyl-2E,4E-dodedienamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-isobutyl-2 e,4 e-dodedienamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-isobutyl-2 e,4 e-dodedienamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2e,4e)-n-isobutyldodeca-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2e,4e)-n-isobutyldodeca-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
24738-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24738-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5F4WO3BVS9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5F4WO3BVS9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL426912
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL426912
Role
alias
Source
HERB_v2
Preferred
No
Name
Kalecide
Role
alias
Source
HERB_v2
Preferred
No
Name
Kalecide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Isobutyldodeca-trans-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Isobutyldodeca-trans-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-isobutyl-(2E,4E)-dodecadienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-isobutyl-(2E,4E)-dodecadienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
dodeca-2E,4E-dienoic acid isobutylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
dodeca-2E,4E-dienoic acid isobutylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-isobutyl-2e,4 e-dodedienamide
Role
alias
Source
TCMBank
Preferred
No
Name
n-isobutyl-2E,4E-dodecadienamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
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.
N-Isobutyl-2E,4E-dodedienamideHU JIAOBlack Pepper(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide(2e,4e)-n-isobutyldodeca-2,4-dienamide2,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-24738-51-05F4WO3BVS9CHEMBL426912KalecideN-Isobutyldodeca-trans-2,4-dienamideN-isobutyl-(2E,4E)-dodecadienamidedodeca-2E,4E-dienoic acid isobutylamiden-isobutyl-2e,4 e-dodedienamiden-isobutyl-2E,4E-dodecadienamide胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037029
Npass
NPC273023
Tcmid
11269
Sym Map
SMIT15993
Pub Chem
6443006
Tcmbank
TCMBANKIN020612TCMBANKIN035647TCMBANKIN008597
Etcm Ingredient
N-Isobutyl-2E,4E-dodedienamiden-isobutyl-2E,4E-dodecadienamide
Itcmdb Generated
ITX-INGREDIENT-AED547DF9DD8ITX-INGREDIENT-C2CA82044A73ITX-INGREDIENT-3A960FB16C89ITX-INGREDIENT-68889004B187
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39214
Jx
3.41204
Jy
3.48532
Bic
0.78486
Cic
0.77777
Phi
11.6843
Sic
0.81347
Log D
4.87
Sc 0
18
Sc 1
17
Sc 2
18
Type
Other ingredients
Alog P
4.87
Chi 0
13.64
Chi 1
8.6639
Chi 2
6.69347
In Ch I
InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h10-13,15H,4-9,14H2,1-3H3,(H,17,18)/b11-10+,13-12+
Mol Wt
251.414
Pmi X
19.6339
Energy
0.94
Sc 3 C
2
Sc 3 P
16
Smiles
CCCCCCCC=CC=CC(=O)NCC(C)C
Zagreb
70
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
4.03729
Chi V 0
12.2447
Chi V 1
7.27465
Chi V 2
5.12915
C Count
16
Kappa 1
18
Kappa 2
13.4321
Kappa 3
15
Mol Log P
4.231500000000003
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
81.427
Chi 3 Ch
0
Dipole X
4.72772
Dipole Y
3.21753
Dipole Z
0.03301
Iac Mean
1.1954
In Ch Ikey
BBRMJCAPNGJKEM-AQASXUMVSA-N
Is Chiral
0
Suppress
0
Tcm Name
胡椒
Admet Bbb
0.875
Chi V 3 C
0.46717
Chi V 3 P
2.65367
Es Sum D O
11.322
Es Sum T N
0
E Adj Equ
156.739
E Adj Mag
186.117
Hba Count
1
Hbd Count
1
Iac Total
56.1842
Jurs Rasa
0.89637
Jurs Rncg
0.23748
Jurs Rncs
2.44129
Jurs Rpcg
0.94339
Jurs Rpcs
7.9749
Jurs Rpsa
0.10362
Jurs Sasa
542.668
Jurs Tasa
486.434
Jurs Tpsa
56.2343
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
83.1741
Shadow Xz
67.9505
Shadow Yz
18.8714
Shadow Nu
5.06623
Tcm Name2
HU JIAO
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2007_3d_all/11272.mol2
Reference
4753
Chi V 3 Ch
0
Dipole Mag
5.71882
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
16.95
Kappa 2 Am
12.408
Kappa 3 Am
13.95
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.518
Es Sum Dss C
-0.004
Es Sum S Ch3
6.402
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.847
Es Sum Sss N
0
Jurs Dpsa 1
-431.566
Jurs Dpsa 3
41.2691
Jurs Fnsa 1
0.89763
Jurs Fnsa 2
-1.17786
Jurs Fnsa 3
-0.07183
Jurs Fpsa 1
0.10236
Jurs Fpsa 2
0.02556
Jurs Fpsa 3
0.00422
Jurs Pnsa 1
487.117
Jurs Pnsa 2
-639.182
Jurs Pnsa 3
-38.9775
Jurs Ppsa 1
55.551
Jurs Ppsa 3
2.29163
Jurs Wnsa 1
264.343
Jurs Wnsa 2
-346.864
Jurs Wnsa 3
-21.1518
Jurs Wpsa 1
30.1458
Jurs Wpsa 3
1.24359
Num Pi Bonds
0
Tcm Name En
Black Pepper
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
8.41
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.5
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
4.87
Admet Ext Ppb
0.685601
Drug Likeness
0.351
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
Es Count S Ch3
3
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
1
Num Fragments
1
Num Hydrogens
29
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
3.6267
Shadow Xyfrac
0.58236
Shadow Xzfrac
0.7157
Shadow Yzfrac
0.66942
Strain Energy
2.56
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
251.225
Molecular Sasa
535.108
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.9317
Shadow Ylength
6.51203
Shadow Zlength
4.32899
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCC/C=C/C=C/C(=O)NCC(C)C
Molecular Savol
458.619
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.870403
Admet Solubility
-4.106
Canonical Smiles
CCCCCCCC=CC=CC(=O)NCC(C)C
Herb Alias Names
24738-51-02,4-Dodecadienamide, N-(2-methylpropyl)-, (2E,4E)-(2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamideKalecidedodeca-2E,4E-dienoic acid isobutylamideN-isobutyl-(2E,4E)-dodecadienamideN-Isobutyldodeca-trans-2,4-dienamide5F4WO3BVS9(2e,4e)-n-isobutyldodeca-2,4-dienamideCHEMBL426912
Minimized Energy
-1.62
Molecular Weight
251.220
Molecular Volume
247.98
Molecular Weight
251.408
Molecule Formula
C16H29NO
Num Macro Chains
0
Molecular Formula
C16H29NO
Molecular Formula
C16H29NO
Molecular Formula
C16H29NO
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.936
Admet Ext Hepatotoxic
-8.79349
Admet Unknown Alog P98
0
Molecular Surface Area
321.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
12.7189
Fda Maximum Daily Dose (Fdamdd)
0.780
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3543
Admet Ext Ppb Applicability#Mdpvalue
0.014002
Molecular Fractional Polar Surface Area
0.09
Admet Ext Hepatotoxic Applicability#Md
12.5965
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00013
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.457