ITCMDBv1
IngredientID 14121

Palmitate

C16H32O2

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Meta-analysis: 1Reference: 11Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14121
Core Entity Id
18865
Source Entity Count
1
Preferred Name
Palmitate
Name En
Pubchem Id
504166
Smiles Canonical
CCCCCCCCCCCCCCCC(=O)O
Molecular Formula
C16H32O2
Molecular Weight
256.4300
Inchikey
IPCSVZSSVZVIGE-UHFFFAOYSA-N
Inchi
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O
Cas Id
21096
Ob Score
12.4860
Mol Logp
5.5523
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
14
Drug Likeness
0.4130
Polar Surface Area
37.2900
Molecular Volume
249.3600
Alogp
6.3930

Names

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

Name
Palmitic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cetylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cetylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cetylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexadecylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexadecylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexadecylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmitic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Palmitic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hexadecylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
palmitic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
刘寄奴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
威灵仙; 半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瓜蒌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
醋柳果;巴豆;天花粉;党参;蒲黄;五色梅;山茱萸;巴豆;木香;黄耆;白芷;杏仁;醋柳果;西洋参;大青叶;青蒿;木香;大青叶;鸦胆子;三七草;红花;漏卢/山防风;光叶丁公藤;干地黄;山楂;黄芪(膜荚黄芪);西洋参;淫羊藿;全蝎;淫羊藿;川芎;莨菪子;大车前;芦荟(库拉索芦荟);红花;人参;芦荟(库拉索芦荟);冬凌草;当归;冬虫夏草;柴胡;华东蓝刺头;光叶丁公藤;白芷;天花粉;栝楼;槟榔;青蒿;山药;栝楼;全蝎;黄芩;川芎;羌活;蒲黄;三七;鱼腥草;党参;茯苓;天麻;槟榔;羌活;大枣;干地黄;鸦胆子;白菖;柴胡(北柴胡);冬凌草;人参 ;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Clematis hexapetala
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Clematis Root; Lobelia chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Herba Artemisiae Anomalae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trichosanthes rosthornii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Pentadecanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Pentadecanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
57-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Cetylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cetylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrofol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydrofol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LGOPTUPXVVNJFH-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pentadecanethioic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1815133
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL8368438
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
palmitate
Role
alias
Source
itcmdb_public
Preferred
No
Name
palmitate
Role
alias
Source
HERB_v2
Preferred
No
Name
palmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
palmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
palmitinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26); 2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal; heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13); 3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal; heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Palmitic AcidCetylic AcidHexadecanoic AcidHexadecylic Acid刘寄奴威灵仙; 半边莲瓜蒌醋柳果;巴豆;天花粉;党参;蒲黄;五色梅;山茱萸;巴豆;木香;黄耆;白芷;杏仁;醋柳果;西洋参;大青叶;青蒿;木香;大青叶;鸦胆子;三七草;红花;漏卢/山防风;光叶丁公藤;干地黄;山楂;黄芪(膜荚黄芪);西洋参;淫羊藿;全蝎;淫羊藿;川芎;莨菪子;大车前;芦荟(库拉索芦荟);红花;人参;芦荟(库拉索芦荟);冬凌草;当归;冬虫夏草;柴胡;华东蓝刺头;光叶丁公藤;白芷;天花粉;栝楼;槟榔;青蒿;山药;栝楼;全蝎;黄芩;川芎;羌活;蒲黄;三七;鱼腥草;党参;茯苓;天麻;槟榔;羌活;大枣;干地黄;鸦胆子;白菖;柴胡(北柴胡);冬凌草;人参 ;CU LIU GUOClematis hexapetalaTrichosanthes rosthorniiChinese Clematis Root; Lobelia chinensisHerba Artemisiae AnomalaeSeabuckthorn Fruit1-Pentadecanecarboxylic acid57-10-3HydrofolLGOPTUPXVVNJFH-UHFFFAOYSA-NPentadecanethioic acidSCHEMBL1815133SCHEMBL8368438n-Hexadecanoic acidn-Hexadecoic acidpalmitinic acid15.祛风湿药(23-26); 2.清热药(64-64)8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinalwind-dampness dispelling medicinal; heat-clearing medicinal1.祛风湿散寒药(13-13); 3.清热解毒药(30-30)2.清化热痰药(15-15)3.活血疗伤药(9-9)blood-activating trauma-curing medicinalclearing and heat-phlegm resolving medicinalwind-dampness dispelling and cold dispersing medicinal; heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
57-10-367701-02-4
Hit
C0285
Herb
HBIN020174HBIN029268HBIN029294HBIN036884HBIN038679HBIN038680
Npass
NPC151453NPC179694NPC216630NPC228978NPC92656
Tcmid
16661231752429724748250942512125372331753386333883339663474035568360409485
Tcmsp
MOL000069MOL011154
Sym Map
SMIT00010SMIT02275SMIT02411SMIT02504SMIT12088SMIT18779
Tcm Id
110131591016017164571867620642069
Pub Chem
504166985
Tcmbank
TCMBANKIN011149TCMBANKIN052993TCMBANKIN056075TCMBANKIN057793TCMBANKIN061059
Itcmdb Generated
ITX-INGREDIENT-0B328632F73AITX-INGREDIENT-3FFAED39DF40ITX-INGREDIENT-E3DAB4426A58ITX-INGREDIENT-FFF7A07B0832

Attributes

Merged source attributes and domain-specific metadata.

Ic
1.77995
Jx
2.89036
Jy
2.93359
Bic
0.42685
Cic
2.38997
Phi
14.3882
Sic
0.42685
Log D
4.944
Sc 0
18
Sc 1
17
Sc 2
17
Type
Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients
Alog P
6.393
Chi 0
13.4768
Chi 1
8.77005
Chi 2
6.42516
In Ch I
InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Mol Wt
256.4299999999999
Pmi X
12.174212.174612.177912.1783
Cas Id
21096
Energy
00.05
Sc 3 C
1
Sc 3 P
15
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[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)O[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[H])=OCCCCCCCCCCCCCCCC(=O)[O-]O([H])C(=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]
Zagreb
68
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
3.88502
Chi V 0
12.2549
Chi V 1
7.98839
Chi V 2
5.38637
C Count
16
Kappa 1
18
Kappa 2
15.0588
Kappa 3
17.0667
Mol Log P
5.552300000000005
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
77.083
Chi 3 Ch
0
Dipole X
13.028513.029213.029813.03
Dipole Y
0.044550.0450.046160.0464
Dipole Z
-0.00037-9e-050.000010.00055
Iac Mean
1.12385
In Ch Ikey
IPCSVZSSVZVIGE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.48612.4861917519.296564719.297
Suppress
01
Tcm Name
刘寄奴威灵仙; 半边莲瓜蒌醋柳果;巴豆;天花粉;党参;蒲黄;五色梅;山茱萸;巴豆;木香;黄耆;白芷;杏仁;醋柳果;西洋参;大青叶;青蒿;木香;大青叶;鸦胆子;三七草;红花;漏卢/山防风;光叶丁公藤;干地黄;山楂;黄芪(膜荚黄芪);西洋参;淫羊藿;全蝎;淫羊藿;川芎;莨菪子;大车前;芦荟(库拉索芦荟);红花;人参;芦荟(库拉索芦荟);冬凌草;当归;冬虫夏草;柴胡;华东蓝刺头;光叶丁公藤;白芷;天花粉;栝楼;槟榔;青蒿;山药;栝楼;全蝎;黄芩;川芎;羌活;蒲黄;三七;鱼腥草;党参;茯苓;天麻;槟榔;羌活;大枣;干地黄;鸦胆子;白菖;柴胡(北柴胡);冬凌草;人参 ;
Admet Bbb
1.219
Chi V 3 C
0.06454
Chi V 3 P
3.49419
Es Sum D O
10.3
Es Sum T N
0
E Adj Equ
151.02
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
56.1928
Jurs Rasa
0.80333
Jurs Rncg
0.24572
Jurs Rncs
13.1116
Jurs Rpcg
0.88513
Jurs Rpcs
8.97889
Jurs Rpsa
0.19666
Jurs Sasa
546.286
Jurs Tasa
438.853
Jurs Tpsa
107.433
Num Atoms
18
Num Bonds
17
Num Rings
0
Shadow Xy
85.534385.536885.545785.5793
Shadow Xz
67.5467.543167.550167.5507
Shadow Yz
13.249613.251113.252613.2527
Shadow Nu
6.855976.856426.856476.85709
Tcm Name2
CU LIU GUOClematis hexapetalaTrichosanthes rosthornii
V Adj Equ
156.964
V Adj Mag
172.974
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis hexapetala/structure/palmitic acid.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/palmitinic acid.mol2/TCM_database/2003_3d_all/3821.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/palmitic acid.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/瓜蒌/Trichosanthes rosthornii/3D/palmitic acid.mol2
Reference
2.53E+030
Chi V 3 Ch
0
Dipole Mag
13.028613.029313.029913.03
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
8.49
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.63
Kappa 2 Am
14.6901
Kappa 3 Am
16.6984
Num Hdonors
1
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
-0.655
Es Sum S Ch3
2.26
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-466.099
Jurs Dpsa 3
55.5701
Jurs Fnsa 1
0.9266
Jurs Fnsa 2
-1.25104
Jurs Fnsa 3
-0.0951
Jurs Fpsa 1
0.07339
Jurs Fpsa 2
0.0214
Jurs Fpsa 3
0.00663
Jurs Pnsa 1
506.193
Jurs Pnsa 2
-683.421
Jurs Pnsa 3
-51.9479
Jurs Ppsa 1
40.0934
Jurs Ppsa 3
3.62222
Jurs Wnsa 1
276.526
Jurs Wnsa 2
-373.344
Jurs Wnsa 3
-28.3784
Jurs Wpsa 1
21.9024
Jurs Wpsa 3
1.97876
Num Pi Bonds
0
Tcm Name En
Chinese Clematis Root; Lobelia chinensisHerba Artemisiae AnomalaeSeabuckthorn Fruit Trichosanthes rosthornii
Level1 Name
15.祛风湿药(23-26); 2.清热药(64-64)8.活血化瘀药(33-33)9.化痰止咳平喘药(34-34)
Level2 Name
1.祛风湿散寒药(13-13); 3.清热解毒药(30-30)2.清化热痰药(15-15)3.活血疗伤药(9-9)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
17.269
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
1
Admet Alog P98
6.393
Admet Ext Ppb
2.95007
Drug Likeness
0.413
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
1
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
1
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
0
Organic Count
18
Rad Of Gyration
6.468776.468956.469026.46907
Shadow Xyfrac
0.697370.69768
Shadow Xzfrac
0.85185
Shadow Yzfrac
0.74074
Strain Energy
1.571.62
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
256.24
Molecular Sasa
550.456
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.315423.316823.317423.3176
Shadow Ylength
5.260235.260255.260825.26094
Shadow Zlength
3.400383.400743.40083.40081
Level1 Name En
blood-activating and stasis-resolving medicinalcough-suppressing and panting-calming medicinalwind-dampness dispelling medicinal; heat-clearing medicinal
Level2 Name En
blood-activating trauma-curing medicinalclearing and heat-phlegm resolving medicinalwind-dampness dispelling and cold dispersing medicinal; heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O
Molecular Savol
466.43
Molecule Weight
256.48899.35
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.54147
Admet Solubility
-4.68
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)O
Herb Alias Names
palmitic acidHexadecanoic acid57-10-3palmitaten-Hexadecanoic acidHexadecylic acid1-Pentadecanecarboxylic acidHydrofoln-Hexadecoic acid
Minimized Energy
-1.57
Molecular Volume
249.36
Molecular Weight
255.42 g/mol256.424
Molecule Formula
C16H32O2
Num Macro Chains
0
Molecular Formula
C16H31O2-C16H32O2
Molecular Formula
C16H32O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2275.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
14
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.662
Admet Ext Hepatotoxic
-23.3726
Admet Unknown Alog P98
0
Molecular Surface Area
319.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
9.63815
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3553
Admet Ext Ppb Applicability#Mdpvalue
0.964909
Molecular Fractional Polar Surface Area
0.116
Admet Ext Hepatotoxic Applicability#Md
6.08249
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001349
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.99997