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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21308
- Core Entity Id
- 26871
- Source Entity Count
- 1
- Preferred Name
- Herculin
- Name En
- Pubchem Id
- 5318023
- Smiles Canonical
- CCCC=CCCCCC=CC(=O)NCC(C)C
- Molecular Formula
- C16H29NO
- Molecular Weight
- 251.4140
- Inchikey
- JNPRQUIWDVDHIT-GYIPPJPDSA-N
- Inchi
- InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+
- Isomeric Smiles
- CCC/C=C/CCCC/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
- 252.1000
- Alogp
- 4.8700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Herculin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Herculin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Herculin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Herculin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
herculin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Role
alias
Source
TCMBank
Preferred
No
Name
(Z,2E,8E)-N-(2-METHYLPROPYL)DODECA-2,8-DIENIMIDIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWA3
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:165526
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165526
Role
alias
Source
itcmdb_public
Preferred
No
Name
Herculin
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA08020180
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA08020180
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA08020180
Role
alias
Source
TCMBank
Preferred
No
Name
N-isobutyl-2,8-dodecadienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-isobutyl-2,8-dodecadienamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-isobutyl-2,8-dodecadienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄柏(黄檗)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Corktree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide(Z,2E,8E)-N-(2-METHYLPROPYL)DODECA-2,8-DIENIMIDIC ACIDAC1NSWA3CHEBI:165526LMFA08020180N-isobutyl-2,8-dodecadienamide黄柏(黄檗)HUANG BAIAmur Corktree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029151
Npass
NPC234017
Tcmid
9427
Sym Map
SMIT15734
Tcm Id
228513773
Pub Chem
5318023
Tcmbank
TCMBANKIN008450TCMBANKIN053944
Etcm Ingredient
Herculin
Itcmdb Generated
ITX-INGREDIENT-27028C86C2BEITX-INGREDIENT-BCF9AC067834
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23909
Jx
3.33749
Jy
3.40891
Bic
0.74945
Cic
0.93082
Phi
11.6843
Sic
0.77677
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/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+
Mol Wt
251.414
Pmi X
19.0543
Energy
0.86
Sc 3 C
2
Sc 3 P
16
Smiles
CCCC=CCCCCC=CC(=O)NCC(C)C
Zagreb
70
Chi 3 C
0.69692
Chi 3 P
4.03729
Chi V 0
12.2447
Chi V 1
7.25782
Chi V 2
5.0859
Kappa 1
18
Kappa 2
13.4321
Kappa 3
15
Mol Log P
4.231500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.427
Chi 3 Ch
0
Dipole X
4.96163
Dipole Y
3.2667
Dipole Z
0.0203
Iac Mean
1.1954
In Ch Ikey
JNPRQUIWDVDHIT-GYIPPJPDSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄柏(黄檗)
Admet Bbb
0.875
Chi V 3 C
0.46717
Chi V 3 P
2.56735
Es Sum D O
11.345
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
0.89664
Jurs Rncg
0.23611
Jurs Rncs
2.27232
Jurs Rpcg
0.94546
Jurs Rpcs
7.99241
Jurs Rpsa
0.10335
Jurs Sasa
539.811
Jurs Tasa
484.019
Jurs Tpsa
55.7925
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
83.83
Shadow Xz
68.0544
Shadow Yz
18.5943
Shadow Nu
5.0766
Tcm Name2
HUANG BAI
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3802.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
5.9405
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
8.165
Es Sum Dss C
0.033
Es Sum S Ch3
6.38
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.87
Es Sum Sss N
0
Jurs Dpsa 1
-479.429
Jurs Dpsa 3
40.7353
Jurs Fnsa 1
0.94407
Jurs Fnsa 2
-1.246
Jurs Fnsa 3
-0.07124
Jurs Fpsa 1
0.05592
Jurs Fpsa 2
0.01391
Jurs Fpsa 3
0.00423
Jurs Pnsa 1
509.62
Jurs Pnsa 2
-672.599
Jurs Pnsa 3
-38.4513
Jurs Ppsa 1
30.1908
Jurs Ppsa 3
2.284
Jurs Wnsa 1
275.099
Jurs Wnsa 2
-363.076
Jurs Wnsa 3
-20.7564
Jurs Wpsa 1
16.2973
Jurs Wpsa 3
1.23293
Num Pi Bonds
0
Tcm Name En
Amur Corktree
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
7.693
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.511
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
-1.41051
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
4.7901
Shadow Xyfrac
0.59449
Shadow Xzfrac
0.71859
Shadow Yzfrac
0.66942
Strain Energy
2.52
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
21.9267
Shadow Ylength
6.43105
Shadow Zlength
4.31916
Admet Bbb Level
0
Isomeric Smiles
CCC/C=C/CCCC/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
-1.07757
Admet Solubility
-4.106
Canonical Smiles
CCCC=CCCCCC=CC(=O)NCC(C)C
Herb Alias Names
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamideN-isobutyl-2,8-dodecadienamideCHEBI:165526LMFA08020180
Minimized Energy
-1.66
Molecular Weight
251.220
Molecular Volume
252.1
Molecular Weight
251.41 g/mol
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
-5.796
Admet Ext Hepatotoxic
-4.90838
Admet Unknown Alog P98
0
Molecular Surface Area
321.97
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
12.032
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3543
Admet Ext Ppb Applicability#Mdpvalue
0.088117
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
0.000012
Quantitative Estimate Of Drug Likeness（Qed）
0.457