ITCMDBv1
IngredientID 38636

(14s)-14-methylpalmitic acid

C17H34O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 13Links: 33
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38636
Core Entity Id
66516
Source Entity Count
1
Preferred Name
(14s)-14-methylpalmitic acid
Name En
Pubchem Id
16039117
Smiles Canonical
CCC(C)CCCCCCCCCCCCC(=O)O
Molecular Formula
C17H34O2
Molecular Weight
270.4570
Inchikey
FXUKWLSZZHVEJD-INIZCTEOSA-N
Inchi
InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
Isomeric Smiles
CC[C@H](C)CCCCCCCCCCCCC(=O)O
Cas Id
5918-29-6
Ob Score
23.1249
Mol Logp
5.7983
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
14
Drug Likeness
0.4050
Polar Surface Area
37.2900
Molecular Volume
271.9900
Alogp
6.6440

Names

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

Name
(14S)-14-Methylpalmitic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(14S)-14-Methylpalmitic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(14S)-14-methylpalmitic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(14S)-14-methylpalmitic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(14s)-14-methylpalmitic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(14s)-14-methylpalmitic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(14S)-14-methylhexadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(14S)-14-methylhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(14S)-14-methylhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-14-Methylhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-14-Methylhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5746-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5746-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172082
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172082
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0G
Role
alias
Source
HERB_v2
Preferred
No
Name
D0G
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401302514
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401302514
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27765290
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27765290
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL22612525
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22612525
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-Methyl hexadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-Methylhexadecanoicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-methylhexadecanoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-METHYLHEXADECANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Methylpalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
14-methyl hexadecanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5918-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Anteisoheptadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Anteisomargaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:84874
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 14-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL347119
Role
alias
Source
HERB_v2
Preferred
No
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(14S)-14-methylhexadecanoic acid(S)-14-Methylhexadecanoic acid5746-59-8CHEBI:172082D0GDTXSID401302514Q27765290SCHEMBL2261252514-Methyl hexadecanoic acid14-Methylhexadecanoicacid14-METHYLHEXADECANOIC ACID14-Methylpalmitic acid5918-29-6Anteisoheptadecanoic acidAnteisomargaric acidCHEBI:84874Hexadecanoic acid, 14-methyl-SCHEMBL347119羌活QIANG HUOIncised Notopterygium

Cross References

Trusted external identifiers retained for this final record.

Cas
5918-29-6
Herb
HBIN001553HBIN001529
Npass
NPC168661NPC177251
Tcmid
1447731634
Tcmsp
MOL000617
Sym Map
SMIT03173SMIT16638SMIT19369
Pub Chem
16039117222079229
Tcmbank
TCMBANKIN035076TCMBANKIN001734TCMBANKIN053730
Etcm Ingredient
(14S)-14-methylpalmitic acid14-Methyl hexadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-0FC9FD5B17A8ITX-INGREDIENT-49B3ED122151ITX-INGREDIENT-87F7D41A290F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.49954
Jx
2.97689
Jy
3.01802
Bic
0.58841
Cic
1.74838
Phi
13.7743
Sic
0.58841
Log D
5.196
Sc 0
19
Sc 1
18
Sc 2
19
Type
Other ingredients
Alog P
6.644
Chi 0
14.3471
Chi 1
9.1639
Chi 2
7.02015
In Ch I
InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
Mol Wt
270.4569999999999
Pmi X
39.1085
Cas Id
5918-29-6
Energy
-0.3
Sc 3 C
2
Sc 3 P
17
Smiles
CCC(C)CCCCCCCCCCCCC(=O)O
Zagreb
74
Chi 3 C
0.69692
Chi 3 P
4.42532
Chi V 0
13.1252
Chi V 1
8.38223
Chi V 2
5.98136
Kappa 1
19
Kappa 2
14.41
Kappa 3
15.9446
Mol Log P
5.798300000000006
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
81.632
Chi 3 Ch
0
Dipole X
6.92512
Dipole Y
-11.9723
Dipole Z
0.14554
Iac Mean
1.11545
In Ch Ikey
FXUKWLSZZHVEJD-INIZCTEOSA-N
Is Chiral
0
Ob Score
23.12490723.1249072723.125
Suppress
0
Tcm Name
羌活
Admet Bbb
1.297
Chi V 3 C
0.35322
Chi V 3 P
4.03448
Es Sum D O
10.32
Es Sum T N
0
E Adj Equ
168.967
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
59.1192
Jurs Rasa
0.81197
Jurs Rncg
0.23732
Jurs Rncs
12.6634
Jurs Rpcg
0.88513
Jurs Rpcs
9.19267
Jurs Rpsa
0.18802
Jurs Sasa
566.952
Jurs Tasa
460.349
Jurs Tpsa
106.603
Num Atoms
19
Num Bonds
18
Num Rings
0
Shadow Xy
88.7572
Shadow Xz
70.6314
Shadow Yz
21.8566
Shadow Nu
5.0458
Tcm Name2
QIANG HUO
V Adj Equ
168.99
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5699.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
13.8316
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
8.506
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.63
Kappa 2 Am
14.0479
Kappa 3 Am
15.5735
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
0
Es Sum Dss C
-0.656
Es Sum S Ch3
4.63
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-487.731
Jurs Dpsa 3
56.6721
Jurs Fnsa 1
0.93013
Jurs Fnsa 2
-1.30024
Jurs Fnsa 3
-0.09351
Jurs Fpsa 1
0.06986
Jurs Fpsa 2
0.02037
Jurs Fpsa 3
0.00645
Jurs Pnsa 1
527.342
Jurs Pnsa 2
-737.172
Jurs Pnsa 3
-53.0118
Jurs Ppsa 1
39.6103
Jurs Ppsa 3
3.6603
Jurs Wnsa 1
298.977
Jurs Wnsa 2
-417.941
Jurs Wnsa 3
-30.0551
Jurs Wpsa 1
22.4571
Jurs Wpsa 3
2.07521
Num Pi Bonds
0
Tcm Name En
Incised Notopterygium
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
15.788
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.908
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
6.644
Admet Ext Ppb
3.34327
Drug Likeness
0.405
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
1
Num Fragments
1
Num Hydrogens
34
Num Ring Bonds
0
Organic Count
19
Rad Of Gyration
5.88686
Shadow Xyfrac
0.57007
Shadow Xzfrac
0.72522
Shadow Yzfrac
0.70833
Strain Energy
1.58
Es Count Ss Ch2
13
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
270.256
Molecular Sasa
565.543
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.1681
Shadow Ylength
7.0234
Shadow Zlength
4.39336
Admet Bbb Level
0
Isomeric Smiles
CC[C@H](C)CCCCCCCCCCCCC(=O)O
Molecular Savol
478.479
Molecule Weight
270.51
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.85157
Admet Solubility
-4.965
Canonical Smiles
CCC(C)CCCCCCCCCCCCC(=O)O
Herb Alias Names
(S)-14-Methylhexadecanoic acid(14S)-14-methylhexadecanoic acid5746-59-8SCHEMBL22612525CHEBI:172082DTXSID401302514Q27765290D0G
Minimized Energy
-1.88
Molecular Weight
270.260
Molecular Volume
271.99
Molecular Weight
270.45
Num Macro Chains
0
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
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
-6.82
Admet Ext Hepatotoxic
-22.5709
Admet Unknown Alog P98
0
Molecular Surface Area
339.17
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
0.139
Admet Ext Ppb Applicability#Md
9.42836
Fda Maximum Daily Dose (Fdamdd)
0.023
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.7787
Admet Ext Ppb Applicability#Mdpvalue
0.982415
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
7.0688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000512
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.994068
Quantitative Estimate Of Drug Likeness（Qed）
0.405