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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26388
- Core Entity Id
- 32521
- Source Entity Count
- 1
- Preferred Name
- Methyl myristate
- Name En
- Pubchem Id
- 31284
- Smiles Canonical
- CCCCCCCCCCCCCC(=O)OC
- Molecular Formula
- C15H30O2
- Molecular Weight
- 242.4030
- Inchikey
- ZAZKJZBWRNNLDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCC(=O)OC
- Cas Id
- 124-10-7
- Ob Score
- 19.6820
- Mol Logp
- 4.8605
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3610
- Polar Surface Area
- 26.3000
- Molecular Volume
- 238.7200
- Alogp
- 5.7060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Myristate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl Tetradecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl myristate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl myristate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl myristate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl myristate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl tetradecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl tetradecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl tetradecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl tetradecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl tetradecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dolichos lablab
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
124-10-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-10-7
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2722
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2722
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL MYRISTATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL MYRISTATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Metholeneat 2495
Role
alias
Source
HERB_v2
Preferred
No
Name
Metholeneat 2495
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-tetradecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-tetradecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl tetradecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl tetradecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Myristic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Myristic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetradecanoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecanoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uniphat A50
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uniphat A50
Role
alias
Source
HERB_v2
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl TetradecanoateMethyl tetradecanoic acid白扁豆羌活QIANG HUODolichos lablabIncised Notopterygium124-10-7FEMA No. 2722Metholeneat 2495Methyl n-tetradecanoateMyristic acid methyl esterTetradecanoic acid, methyl esterUniphat A5013.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
124-10-7
Herb
HBIN035316HBIN035435HBIN035436
Npass
NPC305660NPC51820
Tcmid
146022364740590
Tcmsp
MOL001392
Sym Map
SMIT01842SMIT03827SMIT16681
Tcm Id
27002701
Pub Chem
3128499723
Tcmbank
TCMBANKIN013132TCMBANKIN016050TCMBANKIN056621TCMBANKIN061030
Etcm Ingredient
Methyl myristate
Itcmdb Generated
ITX-INGREDIENT-32062B09759CITX-INGREDIENT-85BC9F3604FFITX-INGREDIENT-9A3617ACBDD2ITX-INGREDIENT-D0BCC7A99A5D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.01574
Jx
2.90497
Jy
2.97962
Bic
0.49315
Cic
2.07172
Phi
13.3959
Sic
0.49315
Log D
5.706
Sc 0
17
Sc 1
16
Sc 2
16
Type
Other ingredients
Alog P
5.706
Chi 0
12.7697
Chi 1
8.30806
Chi 2
5.83762
In Ch I
InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3
Mol Wt
242.4029999999999
Pmi X
11.308211.4481
Cas Id
124-10-7
Energy
0.430.49
Sc 3 C
1
Sc 3 P
15
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])[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(=O)OC([H])([H])[H]CCCCCCCCCCCCC(C)C(=O)OCCCCCCCCCCCCCC(=O)OC
Zagreb
64
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
3.9974
Chi V 0
11.8018
Chi V 1
7.37715
Chi V 2
4.86166
C Count
15
Kappa 1
17
Kappa 2
14.0625
Kappa 3
13.9378
Mol Log P
4.860500000000004
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.65
Chi 3 Ch
0
Dipole X
-12.632712.6322
Dipole Y
-0.051120.04769
Dipole Z
-0.000130.00013
Iac Mean
1.13309
In Ch Ikey
ZAZKJZBWRNNLDS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.68219.68203519.68203501
Suppress
01
Tcm Name
白扁豆羌活
Admet Bbb
1.194
Chi V 3 C
0.05892
Chi V 3 P
3.21212
Es Sum D O
10.849
Es Sum T N
0
E Adj Equ
139.152
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
53.2556
Jurs Rasa
0.873210.87605
Jurs Rncg
0.25944
Jurs Rncs
6.06014
Jurs Rpcg
0.76743
Jurs Rpcs
6.116746.85816
Jurs Rpsa
0.123940.12678
Jurs Sasa
515.555516.681
Jurs Tasa
451.171451.654
Jurs Tpsa
63.900665.5096
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
80.55480.6538
Shadow Xz
63.918863.9301
Shadow Yz
13.029513.0464
Shadow Nu
6.481226.48161
Tcm Name2
QIANG HUO
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白扁豆/Structure/3D/methyl myristate.mol2/TCM_database/2003_3d_all/5774.mol2
Reference
21354
Chi V 3 Ch
0
Dipole Mag
12.632312.6328
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
4.603
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.63
Kappa 2 Am
13.694
Kappa 3 Am
13.5663
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
-0.069
Es Sum S Ch3
3.717
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-307.359-310.417
Jurs Dpsa 3
41.884242.3221
Jurs Fnsa 1
0.798080.80039
Jurs Fnsa 2
-0.98237-0.98521
Jurs Fnsa 3
-0.06945-0.06981
Jurs Fpsa 1
0.19960.20191
Jurs Fpsa 2
0.067750.06854
Jurs Fpsa 3
0.011790.0121
Jurs Pnsa 1
411.457413.549
Jurs Pnsa 2
-506.461-509.036
Jurs Pnsa 3
-35.8013-36.0666
Jurs Ppsa 1
103.132104.098
Jurs Ppsa 3
6.082916.25554
Jurs Wnsa 1
212.129213.673
Jurs Wnsa 2
-261.108-263.009
Jurs Wnsa 3
-18.4575-18.6349
Jurs Wpsa 1
53.286153.6681
Jurs Wpsa 3
3.136073.23211
Num Pi Bonds
0
Tcm Name En
Dolichos lablabIncised Notopterygium
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
15.064
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
5.706
Admet Ext Ppb
-0.350744
Drug Likeness
0.361
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
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
5.697596.02341
Shadow Xyfrac
0.69869
Shadow Xzfrac
0.85285
Shadow Yzfrac
0.73251
Strain Energy
22.06
Es Count Ss Ch2
12
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
242.225
Molecular Sasa
527.446
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.039722.0423
Shadow Ylength
5.230465.23755
Shadow Zlength
3.400543.40074
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCC(=O)OC
Molecular Savol
447.092
Molecule Weight
242.4242.45
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.36741
Admet Solubility
-4.702
Canonical Smiles
CCCCCCCCCCCCCC(=O)OC
Herb Alias Names
Methyl tetradecanoate124-10-7Tetradecanoic acid, methyl esterMyristic acid methyl esterUniphat A50Metholeneat 2495Methyl n-tetradecanoateMyristic acid, methyl esterFEMA No. 2722
Minimized Energy
-1.57
Molecular Weight
242.220
Molecular Volume
238.72240.09
Molecular Weight
242.398242.4 g/mol
Molecule Formula
C15H30O2
Num Macro Chains
0
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Num Rotatable Bonds
12
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3827.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.984
Admet Ext Hepatotoxic
-25.7809
Admet Unknown Alog P98
0
Molecular Surface Area
309.1
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.093
Admet Ext Ppb Applicability#Md
9.89449
Fda Maximum Daily Dose (Fdamdd)
0.019
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3027
Admet Ext Ppb Applicability#Mdpvalue
0.927011
Molecular Fractional Polar Surface Area
0.085
Admet Ext Hepatotoxic Applicability#Md
9.07016
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000147
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.421906
Quantitative Estimate Of Drug Likeness（Qed）
0.361