ITCMDBv1
IngredientID 21411

Methyl palmitate

C17H34O2

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21411
Core Entity Id
26986
Source Entity Count
1
Preferred Name
Methyl palmitate
Name En
Pubchem Id
12523
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)OC
Molecular Formula
C17H34O2
Molecular Weight
270.4570
Inchikey
FLIACVVOZYBSBS-UHFFFAOYSA-N
Inchi
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3
Isomeric Smiles
CCC(C)CCCC(C)CCCC(C)CCCC(C)C
Cas Id
638-36-8
Ob Score
13.8630
Mol Logp
5.6407
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
13
Drug Likeness
0.3010
Polar Surface Area
26.3000
Molecular Volume
266.5100
Alogp
6.6180

Names

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

Name
Hexadecanoic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Hexadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6,10,14-Tetramethyl-Hexadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6,10,14-Tetramethylhexadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,10,14-tetramethyl-hexadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6,10,14-tetramethyl-hexadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexadecanoic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexadecanoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecanoic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl Hexadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl hexadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl hexadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
hexadecanoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl hexadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phytane;Phytan;Hexadecane , 2, 6 , 10, 14-tetramethyl-;2,6,10,14-Tetramethyl-Hexadecane;2,6,10,14-tetramethylhexadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
尖叶唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
JIAN YE TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sharpleaf Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
112-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-TETRAMETHYLHEXADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,10,14-TETRAMETHYLHEXADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
27UZX1Q8TR
Role
alias
Source
itcmdb_public
Preferred
No
Name
27UZX1Q8TR
Role
alias
Source
HERB_v2
Preferred
No
Name
638-36-8
Role
alias
Source
HERB_v2
Preferred
No
Name
638-36-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-332-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-332-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 2,6,10,14-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecane, 2,6,10,14-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL PALMITATE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL PALMITATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Metholene 2216
Role
alias
Source
itcmdb_public
Preferred
No
Name
Metholene 2216
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytan
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytane
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-27UZX1Q8TR
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-27UZX1Q8TR
Role
alias
Source
HERB_v2
Preferred
No
Name
Uniphat A60
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uniphat A60
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecanoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecanoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Hexadecanoic Acid Methyl EsterMethyl Hexadecanoate2,6,10,14-Tetramethyl-Hexadecane2,6,10,14-Tetramethylhexadecanephytane;Phytan;Hexadecane , 2, 6 , 10, 14-tetramethyl-;2,6,10,14-Tetramethyl-Hexadecane;2,6,10,14-tetramethylhexadecane尖叶唐松草白前Cynanchum stauntoniiJIAN YE TANG SONG CAOSharpleaf Meadowrue112-39-027UZX1Q8TR638-36-8EINECS 211-332-2Hexadecane, 2,6,10,14-tetramethyl-Hexadecanoic acid, methyl esterMetholene 2216Methyl n-hexadecanoatePalmitic acid methyl esterPhytanPhytaneUNII-27UZX1Q8TRUniphat A60n-Hexadecanoic acid methyl ester9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
112-39-0638-36-8
Hit
C0583
Herb
HBIN004819HBIN004820HBIN025925HBIN029265HBIN029276HBIN029277HBIN029278HBIN035264HBIN035353HBIN038688HBIN039775HBIN039776
Npass
NPC148825NPC161097NPC192944NPC30392NPC32082
Tcmid
1447623038235182468131633325983315734027347813731837613383423929640399404004050840509405104051142172
Tcmsp
MOL000879MOL001395MOL003457MOL005521MOL013003
Sym Map
SMIT00082SMIT00881SMIT02528SMIT07268SMIT13710SMIT16637SMIT18382SMIT19368SMIT24416SMIT24418
Tcm Id
225872332127108844
Pub Chem
125238181
Tcmbank
TCMBANKIN045344TCMBANKIN057819TCMBANKIN060665TCMBANKIN061063TCMBANKIN061071
Etcm Ingredient
2,6,10,14-Tetramethyl-Hexadecane2,6,10,14-tetramethylhexadecanehexadecanoic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-0B609398B2D3ITX-INGREDIENT-141F693AC225ITX-INGREDIENT-23138F9BC6ECITX-INGREDIENT-3A6A3B25AB53ITX-INGREDIENT-4A9119A4E179ITX-INGREDIENT-64F3D7EE4FF5ITX-INGREDIENT-BC9411D44CDAITX-INGREDIENT-F7CAD06CE559

Attributes

Merged source attributes and domain-specific metadata.

Ic
1.87847
Jx
2.92027
Jy
2.98522
Bic
0.44221
Cic
2.36945
Phi
15.3812
Sic
0.44221
Log D
6.618
Sc 0
19
Sc 1
18
Sc 2
18
Type
Other ingredients
Alog P
6.618
Chi 0
14.1839
Chi 1
9.30806
Chi 2
6.54473
In Ch I
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3
Mol Wt
270.4569999999999282.556
Pmi X
12.128812.2906
Cas Id
638-36-8
Energy
0.21
Sc 3 C
1
Sc 3 P
17
Smiles
C(OC([H])([H])[H])(=O)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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)OCC
Zagreb
72
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
4.4974
Chi V 0
13.216
Chi V 1
8.37715
Chi V 2
5.56877
C Count
17
Kappa 1
19
Kappa 2
16.0556
Kappa 3
15.9446
Mol Log P
5.6407000000000057.471600000000008
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
81.852
Chi 3 Ch
0
Dipole X
-15.747415.7475
Dipole Y
-0.096930.09632
Dipole Z
-0.00008-0.00036
Iac Mean
1.11545
In Ch Ikey
FLIACVVOZYBSBS-UHFFFAOYSA-NGGYKPYDKXLHNTI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
13.86313.8630886413.863089;2,6,10,14-Tetramethylhexadecane18.0875606318.08818.986722;18.0875614.1509452014.151
Suppress
01
Tcm Name
尖叶唐松草白前
Admet Bbb
1.477
Chi V 3 C
0.05892
Chi V 3 P
3.71212
Es Sum D O
10.89
Es Sum T N
0
E Adj Equ
163.056
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
59.1192
Jurs Rasa
0.885030.88696
Jurs Rncg
0.23876
Jurs Rncs
5.577125.67945
Jurs Rpcg
0.76743
Jurs Rpcs
6.116746.85816
Jurs Rpsa
0.113030.11496
Jurs Sasa
569.119569.816
Jurs Tasa
504.307504.79
Jurs Tpsa
64.329265.5096
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
90.409990.5066
Shadow Xz
71.610371.6599
Shadow Yz
13.034513.0491
Shadow Nu
7.230627.23095
Tcm Name2
Cynanchum stauntoniiJIAN YE TANG SONG CAO
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5802.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Methyl palmitate.mol2
Reference
1476
Chi V 3 Ch
0
Dipole Mag
15.747715.7478
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
4.618
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.63
Kappa 2 Am
15.6867
Kappa 3 Am
15.5735
Num Hdonors
0
Num Chains
2
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
0
Es Sum Dss C
-0.067
Es Sum S Ch3
3.731
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.44-364.036
Jurs Dpsa 3
44.843445.1591
Jurs Fnsa 1
0.816660.81943
Jurs Fnsa 2
-1.0923-1.096
Jurs Fnsa 3
-0.0681-0.06829
Jurs Fpsa 1
0.180560.18333
Jurs Fpsa 2
0.061290.06223
Jurs Fpsa 3
0.01070.01096
Jurs Pnsa 1
464.78466.926
Jurs Pnsa 2
-621.643-624.514
Jurs Pnsa 3
-38.7524-38.9117
Jurs Ppsa 1
102.89104.339
Jurs Ppsa 3
6.091056.2474
Jurs Wnsa 1
264.515266.062
Jurs Wnsa 2
-353.789-355.858
Jurs Wnsa 3
-22.0547-22.1725
Jurs Wpsa 1
58.628559.3815
Jurs Wpsa 3
3.466533.55987
Num Pi Bonds
0
Tcm Name En
Cynanchum stauntoniiSharpleaf Meadowrue
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
17.992
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
0
Admet Alog P98
6.618
Admet Ext Ppb
0.074139
Drug Likeness
0.3010.328
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
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
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
02
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
6.444256.78797
Shadow Xyfrac
0.701890.7034
Shadow Xzfrac
0.856360.85682
Shadow Yzfrac
0.73251
Strain Energy
1.99
Es Count Ss Ch2
14
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
270.256
Molecular Sasa
577.006
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.589324.5918
Shadow Ylength
5.232215.23838
Shadow Zlength
3.400713.40091
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCCC(=O)OC
Molecular Savol
488.116
Molecule Weight
270.454|270.51282.62
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.213259
Admet Solubility
-5.331
Canonical Smiles
CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCCCCCCCCCCCC(=O)OC
Herb Alias Names
Phytane638-36-8PhytanHexadecane, 2,6,10,14-tetramethyl-2,6,10,14-tetramethyl-hexadecane27UZX1Q8TREINECS 211-332-2Hexadecane,2,6,10,14-tetramethyl-UNII-27UZX1Q8TR
Minimized Energy
-1.78
Molecular Weight
270.260282.330
Molecular Volume
266.51267.88
Molecular Weight
270.451270.5 g/mol282.5 g/mol284.5 g/mol
Molecule Formula
C17H34O2
Num Macro Chains
0
Molecular Formula
C17H34O2C20H42
Molecular Formula
C17H34O2C18H36O2C20H42
Molecular Formula
C17H34O2C20H42
Num Rotatable Bonds
1314
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
82.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
15
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.087
Admet Ext Hepatotoxic
-25.3311
Admet Unknown Alog P98
0
Molecular Surface Area
343.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.085
Admet Ext Ppb Applicability#Md
10.4312
Fda Maximum Daily Dose (Fdamdd)
0.0170.0240.124
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3629
Admet Ext Ppb Applicability#Mdpvalue
0.764776
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
9.18838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000011e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.364621
Quantitative Estimate Of Drug Likeness（Qed）
0.3010.328