ITCMDBv1
IngredientID 48803

(2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide

C16H25NO

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Herb: 1Ingredient: 1Target: 3Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
48803
Core Entity Id
91814
Source Entity Count
1
Preferred Name
(2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
Name En
Pubchem Id
6440539
Smiles Canonical
C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C
Molecular Formula
C16H25NO
Molecular Weight
247.3760
Inchikey
VLGRWXYRKYWRPX-SRGJGADKSA-N
Inchi
InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,17,18)/b5-4+,7-6-,11-10+,13-12+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.9810
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
29.1000
Molecular Volume
234.2600
Alogp
3.9810

Names

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

Name
(2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,4e,8z,10e)-n-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-2tetraenamide
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

1-2tetraenamide

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN029586TCMBANKIN009750
Etcm Ingredient
(2e,4e,8z,10e)-n-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide
Itcmdb Generated
ITX-INGREDIENT-8F6BCD040A99ITX-INGREDIENT-EC2293E62A45ITX-INGREDIENT-00ED40B0A0F8

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.08604
Jx
3.5862
Jy
3.66244
Bic
0.69202
Cic
1.08387
Phi
10.864
Sic
0.74007
Log D
3.981
Sc 0
18
Sc 1
17
Sc 2
18
Alog P
3.981
Chi 0
13.64
Chi 1
8.6639
Chi 2
6.69347
Pmi X
38.175
Energy
0.96
Sc 3 C
2
Sc 3 P
16
Smiles
C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)\C([H])=C([H])\C([H])=C([H])\C([H])([H])C([H])([H])\C([H])=C([H])/C([H])=C([H])/C([H])([H])[H]
Zagreb
70
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
4.03729
Chi V 0
11.7257
Chi V 1
6.55314
Chi V 2
4.45755
C Count
16
Kappa 1
18
Kappa 2
13.4321
Kappa 3
15
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
83.66
Chi 3 Ch
0
Dipole X
-5.27516
Dipole Y
-2.64724
Dipole Z
0.04784
Iac Mean
1.23797
Is Chiral
0
Tcm Name
细辛
Admet Bbb
0.6
Chi V 3 C
0.46717
Chi V 3 P
2.11897
Es Sum D O
11.304
Es Sum T N
0
E Adj Equ
156.739
E Adj Mag
186.117
Hba Count
1
Hbd Count
1
Iac Total
53.233
Jurs Rasa
0.89289
Jurs Rncg
0.22906
Jurs Rncs
2.505
Jurs Rpcg
0.94339
Jurs Rpcs
8.65846
Jurs Rpsa
0.1071
Jurs Sasa
529.908
Jurs Tasa
473.15
Jurs Tpsa
56.7579
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
82.1333
Shadow Xz
62.1891
Shadow Yz
21.2775
Shadow Nu
4.63838
Tcm Name2
汉城细辛 Asarum sieboldii
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/细辛/汉城细辛 Asarum sieboldii/structure/(2E,4E,8Z,10E)-N-(2-methylpropyl)dodeca-2,4,8,10-tetraenamide.mol2
Chi V 3 Ch
0
Dipole Mag
5.90232
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
16.43
Kappa 2 Am
11.9021
Kappa 3 Am
13.43
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
15.518
Es Sum Dss C
-0.027
Es Sum S Ch3
6.148
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.828
Es Sum Sss N
0
Jurs Dpsa 1
-416.39
Jurs Dpsa 3
41.3092
Jurs Fnsa 1
0.89288
Jurs Fnsa 2
-1.21471
Jurs Fnsa 3
-0.07331
Jurs Fpsa 1
0.10711
Jurs Fpsa 2
0.02675
Jurs Fpsa 3
0.00465
Jurs Pnsa 1
473.149
Jurs Pnsa 2
-643.684
Jurs Pnsa 3
-38.8434
Jurs Ppsa 1
56.7587
Jurs Ppsa 3
2.46576
Jurs Wnsa 1
250.725
Jurs Wnsa 2
-341.093
Jurs Wnsa 3
-20.5834
Jurs Wpsa 1
30.0769
Jurs Wpsa 3
1.30662
Num Pi Bonds
0
Tcm Name En
Wild ginger (xi xin)
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
2.738
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.487
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
3.981
Admet Ext Ppb
-0.193612
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
8
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 Fragments
1
Num Hydrogens
25
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
3.72439
Shadow Xyfrac
0.58527
Shadow Xzfrac
0.72181
Shadow Yzfrac
0.70328
Strain Energy
2.68
Es Count Ss Ch2
3
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
247.194
Molecular Sasa
522.187
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.9906
Shadow Ylength
7.01988
Shadow Zlength
4.30982
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Molecular Savol
454.046
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.19043
Admet Solubility
-3.52
Minimized Energy
-1.72
Molecular Weight
247.190
Molecular Volume
234.26
Molecular Weight
247.376
Num Macro Chains
0
Molecular Formula
C16H25NO
Molecular Formula
C16H25NO
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
8
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.669
Admet Ext Hepatotoxic
-4.21127
Admet Unknown Alog P98
0
Molecular Surface Area
313.62
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
2
Molecular Polar Surface Area
29.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
12.1014
Fda Maximum Daily Dose (Fdamdd)
0.922
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.009
Admet Ext Ppb Applicability#Mdpvalue
0.07508
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
11.349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000298
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001926
Quantitative Estimate Of Drug Likeness（Qed）
0.650