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Herb: 9Ingredient: 1Target: 6Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16392
- Core Entity Id
- 21391
- Source Entity Count
- 1
- Preferred Name
- Decyl acetate
- Name En
- Pubchem Id
- 8167
- Smiles Canonical
- CCCCCCCCCCOC(=O)C
- Molecular Formula
- C12H24O2
- Molecular Weight
- 200.3220
- Inchikey
- NUPSHWCALHZGOV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCOC(=O)C
- Cas Id
- 112-17-4
- Ob Score
- 25.0697
- Mol Logp
- 3.6902
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4190
- Polar Surface Area
- 26.3000
- Molecular Volume
- 196.5300
- Alogp
- 4.0870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
decyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Decanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Decanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Decyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Decyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
112-17-4
Role
alias
Source
HERB_v2
Preferred
No
Name
112-17-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate C 10
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate C 10
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, decyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, decyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Decyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑蚂蚁;香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI MA YI;Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silky Ant;XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Decanol acetate1-Decyl acetate112-17-4Acetate C 10Acetic acid, decyl esterDecanyl acetateDecyl ethanoaten-Decyl acetaten-Decyl ethanoate黑蚂蚁;香橼HEI MA YI;Citrus medica LSilky Ant;XIANG YUAN5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112-17-4
Herb
HBIN022943HBIN036482
Npass
NPC86545
Tcmid
336574864
Tcmsp
MOL001227
Sym Map
SMIT03676
Tcm Id
5118
Pub Chem
8167
Tcmbank
TCMBANKIN061183TCMBANKIN052945
Etcm Ingredient
decyl acetate
Itcmdb Generated
ITX-INGREDIENT-E25BEB4F76FCITX-INGREDIENT-936F91CEF56E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.09306
Jx
2.80837
Jy
2.90874
Bic
0.54974
Cic
1.71428
Phi
10.4261
Sic
0.54974
Log D
4.087
Sc 0
14
Sc 1
13
Sc 2
13
Type
Other ingredients
Alog P
4.087
Chi 0
10.6484
Chi 1
6.77005
Chi 2
5.01094
In Ch I
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
Mol Wt
200.322
Pmi X
12.0157
Cas Id
112-17-4
Energy
0.87
Sc 3 C
1
Sc 3 P
11
Smiles
CCCCCCCCCCOC(=O)C
Zagreb
52
Chi 3 C
0.40824
Chi 3 P
2.88502
Chi V 0
9.68045
Chi V 1
5.90402
Chi V 2
3.81491
Kappa 1
14
Kappa 2
11.0769
Kappa 3
13.0909
Mol Log P
3.690200000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
58.892
Chi 3 Ch
0
Dipole X
-10.0053
Dipole Y
0.16978
Dipole Z
-0.00062
Iac Mean
1.16743
In Ch Ikey
NUPSHWCALHZGOV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.0697498225.0697525.07
Suppress
0
Tcm Name
黑蚂蚁;香橼
Admet Bbb
0.694
Chi V 3 C
0.08333
Chi V 3 P
2.30321
Es Sum D O
10.428
Es Sum T N
0
E Adj Equ
104.676
E Adj Mag
122.211
Hba Count
2
Hbd Count
0
Iac Total
44.3626
Jurs Rasa
0.84463
Jurs Rncg
0.30074
Jurs Rncs
5.41358
Jurs Rpcg
0.76668
Jurs Rpcs
7.2218
Jurs Rpsa
0.15536
Jurs Sasa
444.083
Jurs Tasa
375.09
Jurs Tpsa
68.9928
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
66.6534
Shadow Xz
52.953
Shadow Yz
13.0188
Shadow Nu
5.40042
Tcm Name2
HEI MA YI;Citrus medica L
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/2035.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
10.0068
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
4.848
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.63
Kappa 2 Am
10.7092
Kappa 3 Am
12.7241
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
-0.16
Es Sum S Ch3
3.698
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.065
Jurs Dpsa 3
37.3072
Jurs Fnsa 1
0.77592
Jurs Fnsa 2
-0.81584
Jurs Fnsa 3
-0.07245
Jurs Fpsa 1
0.22407
Jurs Fpsa 2
0.0753
Jurs Fpsa 3
0.01156
Jurs Pnsa 1
344.574
Jurs Pnsa 2
-362.3
Jurs Pnsa 3
-32.1709
Jurs Ppsa 1
99.5088
Jurs Ppsa 3
5.13629
Jurs Wnsa 1
153.02
Jurs Wnsa 2
-160.891
Jurs Wnsa 3
-14.2866
Jurs Wpsa 1
44.1902
Jurs Wpsa 3
2.28094
Num Pi Bonds
0
Tcm Name En
Silky Ant;XIANG YUAN
Level1 Name
5.理气药(22-22)
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
10.851
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
4.087
Admet Ext Ppb
-2.98339
Drug Likeness
0.419
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
24
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
4.58183
Shadow Xyfrac
0.69444
Shadow Xzfrac
0.84782
Shadow Yzfrac
0.73251
Strain Energy
2.02
Es Count Ss Ch2
9
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
200.178
Molecular Sasa
453.107
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3656
Shadow Ylength
5.22611
Shadow Zlength
3.40077
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCOC(=O)C
Molecular Savol
385.557
Molecule Weight
200.36
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.34334
Admet Solubility
-3.474
Canonical Smiles
CCCCCCCCCCOC(=O)C
Herb Alias Names
112-17-4n-Decyl acetateAcetic acid, decyl estern-Decyl ethanoate1-Decanol acetateDecyl ethanoateAcetate C 10Decanyl acetate1-Decyl acetate
Minimized Energy
-1.15
Molecular Weight
200.180
Molecular Volume
196.53
Molecular Weight
200.32 g/mol
Num Macro Chains
0
Molecular Formula
C12H24O2
Molecular Formula
C12H24O2
Molecular Formula
C12H24O2
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
10
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.391
Admet Ext Hepatotoxic
-17.4379
Admet Unknown Alog P98
0
Molecular Surface Area
256.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.109
Admet Ext Ppb Applicability#Md
9.33494
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1458
Admet Ext Ppb Applicability#Mdpvalue
0.987426
Molecular Fractional Polar Surface Area
0.102
Admet Ext Hepatotoxic Applicability#Md
5.93845
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002146
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999989
Quantitative Estimate Of Drug Likeness（Qed）
0.419