ITCMDBv1
IngredientID 16379

Decoyl vanillylamide

C16H25NO3

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16379
Core Entity Id
21377
Source Entity Count
1
Preferred Name
Decoyl vanillylamide
Name En
Pubchem Id
5316427
Smiles Canonical
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular Formula
C16H25NO3
Molecular Weight
279.3800
Inchikey
JYZDUDMWJFJCON-UHFFFAOYSA-N
Inchi
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)
Isomeric Smiles
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Cas Id
Ob Score
Mol Logp
3.3775
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
9
Drug Likeness
0.6810
Polar Surface Area
58.5600
Molecular Volume
244.5500
Alogp
3.6460

Names

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

Name
Decoyl Vanillylamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decoyl vanillylamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decoyl vanillylamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decoyl vanillylamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
decoyl vanillylamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58493-47-3
Role
alias
Source
TCMBank
Preferred
No
Name
58493-47-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
58493-47-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSU9A
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028111783
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL86443
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A8399
Role
alias
Source
TCMBank
Preferred
No
Name
CW938J9KNR
Role
alias
Source
itcmdb_public
Preferred
No
Name
CW938J9KNR
Role
alias
Source
HERB_v2
Preferred
No
Name
N-VANILLYLOCTANAMIDE
Role
alias
Source
TCMBank
Preferred
No
Name
N-VANILLYLOCTANAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-VANILLYLOCTANAMIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(4-Hydroxy-3-methoxyphenyl)methyl]-octanamide (N-Vanillyloctanamide)
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)-methyl]-octaylamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(4-hydroxy-3-methoxyphenyl)methyl]octanamide
Role
alias
Source
TCMBank
Preferred
No
Name
Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octanamide,N-[(4-hydroxy-3-methoxyphenyl)methyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1155739
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC43284710
Role
alias
Source
TCMBank
Preferred
No
Name
caprylic acid vanillylamide
Role
alias
Source
TCMBank
Preferred
No
Name
caprylic acid vanillylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
caprylic acid vanillylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-(4-hydroxy-3-methoxybenzyl)octanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
n-(4-hydroxy-3-methoxybenzyl)octanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
辣椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bush Redpepper
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

58493-47-3AC1NSU9AAKOS028111783CHEMBL86443CTK5A8399CW938J9KNRN-VANILLYLOCTANAMIDEN-[(4-Hydroxy-3-methoxyphenyl)methyl]-octanamide (N-Vanillyloctanamide)N-[(4-Hydroxy-3-methoxyphenyl)methyl]octanamide, 9CIN-[(4-hydroxy-3-methoxyphenyl)-methyl]-octaylamideN-[(4-hydroxy-3-methoxyphenyl)methyl]octanamideOctanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-Octanamide,N-[(4-hydroxy-3-methoxyphenyl)methyl]-SCHEMBL1155739ZINC43284710caprylic acid vanillylamiden-(4-hydroxy-3-methoxybenzyl)octanamide辣椒LA JIAOBush Redpepper

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022929
Npass
NPC130595
Tcmid
4857
Sym Map
SMIT14931
Pub Chem
5316427
Tcmbank
TCMBANKIN028239TCMBANKIN055637
Etcm Ingredient
Decoyl vanillylamide
Itcmdb Generated
ITX-INGREDIENT-2D34655FC716ITX-INGREDIENT-90032FA39448

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.48418
Jx
2.19483
Jy
2.28848
Bic
0.75991
Cic
0.83774
Phi
7.91844
Sic
0.80616
Log D
3.642
Sc 0
20
Sc 1
20
Sc 2
24
Type
Other ingredients
Alog P
3.646
Chi 0
14.7947
Chi 1
9.66823
Chi 2
7.7101
In Ch I
InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-16(19)17-12-13-9-10-14(18)15(11-13)20-2/h9-11,18H,3-8,12H2,1-2H3,(H,17,19)
Mol Wt
279.3800000000001
Pmi X
70.3619
Energy
15.79
Sc 3 C
4
Sc 3 P
27
Smiles
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Zagreb
88
Chi 3 C
0.89516
Chi 3 P
5.86364
Chi V 0
12.4455
Chi V 1
7.2959
Chi V 2
4.94714
Kappa 1
18.05
Kappa 2
10.6875
Kappa 3
7.55555
Mol Log P
3.377500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
79.764
Chi 3 Ch
0
Dipole X
-2.1091
Dipole Y
1.27788
Dipole Z
0.00021
Iac Mean
1.38404
In Ch Ikey
JYZDUDMWJFJCON-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
辣椒
Admet Bbb
0.026
Chi V 3 C
0.31349
Chi V 3 P
3.2412
Es Sum D O
11.678
Es Sum T N
0
E Adj Equ
211.744
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
62.2821
Jurs Rasa
0.77528
Jurs Rncg
0.20401
Jurs Rncs
9.61807
Jurs Rpcg
0.40657
Jurs Rpcs
3.33871
Jurs Rpsa
0.22471
Jurs Sasa
521.819
Jurs Tasa
404.556
Jurs Tpsa
117.263
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
87.1183
Shadow Xz
55.7328
Shadow Yz
22.5239
Shadow Nu
5.70874
Tcm Name2
LA JIAO
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2030.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.46602
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
9.486
Es Sum Ss O
5.032
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6637
Kappa 2 Am
9.5038
Kappa 3 Am
6.56633
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.084
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.452
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.077
Es Sum S Ch3
3.686
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.884
Es Sum Sss N
0
Jurs Dpsa 1
-245.513
Jurs Dpsa 3
57.1904
Jurs Fnsa 1
0.73524
Jurs Fnsa 2
-1.2909
Jurs Fnsa 3
-0.09544
Jurs Fpsa 1
0.26475
Jurs Fpsa 2
0.138
Jurs Fpsa 3
0.01416
Jurs Pnsa 1
383.666
Jurs Pnsa 2
-673.614
Jurs Pnsa 3
-49.8001
Jurs Ppsa 1
138.153
Jurs Ppsa 3
7.39033
Jurs Wnsa 1
200.204
Jurs Wnsa 2
-351.505
Jurs Wnsa 3
-25.9866
Jurs Wpsa 1
72.0909
Jurs Wpsa 3
3.85641
Num Pi Bonds
0
Tcm Name En
Bush Redpepper
Admet Psa 2 D
59.856
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.782
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
2
Admet Alog P98
3.646
Admet Ext Ppb
-5.46851
Drug Likeness
0.681
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
25
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
3.99087
Shadow Xyfrac
0.5413
Shadow Xzfrac
0.84353
Shadow Yzfrac
0.79894
Strain Energy
18.13
Es Count Ss Ch2
7
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
279.183
Molecular Sasa
533.986
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4211
Shadow Ylength
8.28696
Shadow Zlength
3.40198
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Molecular Savol
460.789
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.71875
Admet Solubility
-3.139
Canonical Smiles
CCCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
Herb Alias Names
N-VANILLYLOCTANAMIDE58493-47-3N-Vanillyl octanamideN-[(4-hydroxy-3-methoxyphenyl)methyl]octanamidecaprylic acid vanillylamideCW938J9KNRn-(4-hydroxy-3-methoxybenzyl)octanamideN-((4-Hydroxy-3-methoxyphenyl)methyl)octanamideOctanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-
Minimized Energy
-2.34
Molecular Weight
279.180
Molecular Volume
244.55
Molecular Weight
279.37 g/mol
Molecule Formula
C16H25NO3
Num Macro Chains
0
Molecular Formula
C16H25NO3
Molecular Formula
C16H25NO3
Molecular Formula
C16H25NO3
Num Rotatable Bonds
9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
9
Molecular Polar Sasa
100.11
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.399
Admet Ext Hepatotoxic
-10.2379
Admet Unknown Alog P98
0
Molecular Surface Area
322.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
11.5932
Fda Maximum Daily Dose (Fdamdd)
0.029
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.1341
Admet Ext Ppb Applicability#Mdpvalue
0.212121
Molecular Fractional Polar Surface Area
0.181
Admet Ext Hepatotoxic Applicability#Md
12.1213
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000019
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000098
Quantitative Estimate Of Drug Likeness（Qed）
0.681