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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9408
- Core Entity Id
- 13623
- Source Entity Count
- 1
- Preferred Name
- Acetate c-9
- Name En
- Pubchem Id
- 8918
- Smiles Canonical
- CCCCCCCCCOC(=O)C
- Molecular Formula
- C11H22O2
- Molecular Weight
- 186.2950
- Inchikey
- GJQIMXVRFNLMTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCOC(=O)C
- Cas Id
- 143-13-5
- Ob Score
- 33.1726
- Mol Logp
- 3.3001
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4290
- Polar Surface Area
- 26.3000
- Molecular Volume
- 181.1000
- Alogp
- 3.6300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetate C-9
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Acetate C-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetate c-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetate c-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Acetoxynonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Acetoxynonane
Role
alias
Source
HERB_v2
Preferred
No
Name
143-13-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
143-13-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid n-nonyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid n-nonyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, nonyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, nonyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
NONYL ACETATE
Role
alias
Source
HERB_v2
Preferred
No
Name
NONYL ACETATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargonyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonanyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonanyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetate C-9; n-nonanyl acetate; nonyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nonyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
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-Acetoxynonane143-13-5Acetic acid n-nonyl esterAcetic acid, nonyl esterNONYL ACETATENonanol acetatePelargonyl acetaten-Nonanyl acetaten-Nonyl acetaten-Nonyl ethanoateAcetate C-9; n-nonanyl acetate; nonyl acetate香橼Citrus medica LXIANG YUAN5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
143-13-5
Herb
HBIN014395HBIN037162HBIN037265
Npass
NPC223374
Tcmid
36856
Tcmsp
MOL005927
Sym Map
SMIT07617
Tcm Id
2238
Pub Chem
8918
Tcmbank
TCMBANKIN061186TCMBANKIN032373
Etcm Ingredient
Acetate C-9
Itcmdb Generated
ITX-INGREDIENT-9FBA442701E5ITX-INGREDIENT-1FE3D74E2D37
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.18878
Jx
2.78926
Jy
2.90019
Bic
0.59149
Cic
1.51165
Phi
9.43945
Sic
0.59149
Log D
3.63
Sc 0
13
Sc 1
12
Sc 2
12
Type
Other ingredients
Alog P
3.63
Chi 0
9.94131
Chi 1
6.27005
Chi 2
4.65739
In Ch I
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
Mol Wt
186.295
Pmi X
10.6172
Cas Id
143-13-5
Energy
0.98
Sc 3 C
1
Sc 3 P
10
Smiles
CCCCCCCCCOC(=O)C
Zagreb
48
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.63502
Chi V 0
8.97335
Chi V 1
5.40403
Chi V 2
3.46136
C Count
11
Kappa 1
13
Kappa 2
10.0833
Kappa 3
12
Mol Log P
3.300100000000002
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
54.291
Chi 3 Ch
0
Dipole X
8.64136
Dipole Y
-0.07183
Dipole Z
-6e-05
Iac Mean
1.18181
In Ch Ikey
GJQIMXVRFNLMTB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.1726372833.173
Suppress
0
Tcm Name
香橼
Admet Bbb
0.553
Chi V 3 C
0.08333
Chi V 3 P
2.05321
Es Sum D O
10.395
Es Sum T N
0
E Adj Equ
93.6032
E Adj Mag
110.039
Hba Count
2
Hbd Count
0
Iac Total
41.3637
Jurs Rasa
0.83824
Jurs Rncg
0.3168
Jurs Rncs
5.70268
Jurs Rpcg
0.76668
Jurs Rpcs
6.66628
Jurs Rpsa
0.16175
Jurs Sasa
418.08
Jurs Tasa
350.455
Jurs Tpsa
67.6253
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
61.9113
Shadow Xz
48.9941
Shadow Yz
13.0113
Shadow Nu
5.03
Tcm Name2
Citrus medica L
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/nonyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
8.64166
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
4.83
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.63
Kappa 2 Am
9.71598
Kappa 3 Am
11.63
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
-0.162
Es Sum S Ch3
3.682
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.028
Jurs Dpsa 3
35.6335
Jurs Fnsa 1
0.76314
Jurs Fnsa 2
-0.76173
Jurs Fnsa 3
-0.07335
Jurs Fpsa 1
0.23685
Jurs Fpsa 2
0.07959
Jurs Fpsa 3
0.01189
Jurs Pnsa 1
319.054
Jurs Pnsa 2
-318.461
Jurs Pnsa 3
-30.662
Jurs Ppsa 1
99.0257
Jurs Ppsa 3
4.97148
Jurs Wnsa 1
133.39
Jurs Wnsa 2
-133.142
Jurs Wnsa 3
-12.8192
Jurs Wpsa 1
41.4007
Jurs Wpsa 3
2.07847
Num Pi Bonds
0
Tcm Name En
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
9.419
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
3.63
Admet Ext Ppb
-3.0314
Drug Likeness
0.429
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
22
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.54882
Shadow Xyfrac
0.69293
Shadow Xzfrac
0.84237
Shadow Yzfrac
0.73251
Strain Energy
2.02
Es Count Ss Ch2
8
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
186.162
Molecular Sasa
428.327
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.1042
Shadow Ylength
5.22364
Shadow Zlength
3.40043
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCOC(=O)C
Molecular Savol
365.045
Molecule Weight
186.33
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.62427
Admet Solubility
-3.126
Canonical Smiles
CCCCCCCCCOC(=O)C
Herb Alias Names
NONYL ACETATE143-13-5Acetic acid, nonyl estern-Nonyl acetateAcetic acid n-nonyl esterPelargonyl acetaten-Nonanyl acetateNonanol acetaten-Nonyl ethanoate1-Acetoxynonane
Minimized Energy
-1.04
Molecular Weight
186.160
Molecular Volume
181.1
Molecular Weight
186.29
Num Macro Chains
0
Molecular Formula
C11H22O2
Molecular Formula
C11H22O2
Molecular Formula
C11H22O2
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.849
Admet Ext Hepatotoxic
-16.1677
Admet Unknown Alog P98
0
Molecular Surface Area
238.79
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
0.115
Admet Ext Ppb Applicability#Md
9.25624
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.7795
Admet Ext Ppb Applicability#Mdpvalue
0.99065
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
5.83436
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004715
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999995
Quantitative Estimate Of Drug Likeness（Qed）
0.429