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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26097
- Core Entity Id
- 32198
- Source Entity Count
- 1
- Preferred Name
- Methyl 4-oxononanoate
- Name En
- Pubchem Id
- 5319748
- Smiles Canonical
- CCCCCC(=O)CCC(=O)OC
- Molecular Formula
- C10H18O3
- Molecular Weight
- 186.2510
- Inchikey
- IOSJUDSPZQHSKG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3-8H2,1-2H3
- Isomeric Smiles
- CCCCCC(=O)CCC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.0890
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4510
- Polar Surface Area
- 43.3700
- Molecular Volume
- 170.8100
- Alogp
- 2.0020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 4-oxononanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 4-oxononanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 4-oxononanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 4-oxononanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS010909244
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS010909244
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229169
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229169
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8660355
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8660355
Role
alias
Source
itcmdb_public
Preferred
No
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS010909244CHEBI:229169SCHEMBL8660355茶叶CHA YECommon Tea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035021
Npass
NPC89748
Tcmid
14641
Pub Chem
5319748
Tcmbank
TCMBANKIN028176TCMBANKIN052231
Etcm Ingredient
Methyl 4-oxononanoate
Itcmdb Generated
ITX-INGREDIENT-418A6A8F8173ITX-INGREDIENT-AAACC5489B60
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.71929
Jx
3.22085
Jy
3.3914
Bic
0.71422
Cic
0.98114
Phi
7.49729
Sic
0.73485
Log D
2.002
Sc 0
13
Sc 1
12
Sc 2
13
Alog P
2.002
Chi 0
10.1044
Chi 1
6.2019
Chi 2
4.69172
In Ch I
InChI=1S/C10H18O3/c1-3-4-5-6-9(11)7-8-10(12)13-2/h3-8H2,1-2H3
Mol Wt
186.251
Pmi X
15.8809
Energy
1.8
Sc 3 C
2
Sc 3 P
12
Smiles
CCCCCC(=O)CCC(=O)OC
Zagreb
50
Chi 3 C
0.57735
Chi 3 P
3.14966
Chi V 0
8.46738
Chi V 1
4.78838
Chi V 2
3.07191
Kappa 1
13
Kappa 2
8.59171
Kappa 3
8.33333
Mol Log P
2.089
Sc 3 Ch
0
Alog P Mr
50.287
Chi 3 Ch
0
Dipole X
4.33118
Dipole Y
-0.91747
Dipole Z
0.00056
Iac Mean
1.30797
In Ch Ikey
IOSJUDSPZQHSKG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
茶叶
Admet Bbb
-0.224
Chi V 3 C
0.16098
Chi V 3 P
1.8948
Es Sum D O
21.802
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
3
Hbd Count
0
Iac Total
40.5473
Jurs Rasa
0.7498
Jurs Rncg
0.28856
Jurs Rncs
7.04937
Jurs Rpcg
0.52061
Jurs Rpcs
4.52671
Jurs Rpsa
0.25019
Jurs Sasa
396.204
Jurs Tasa
297.077
Jurs Tpsa
99.1263
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
59.3063
Shadow Xz
45.1733
Shadow Yz
14.8825
Shadow Nu
4.63607
Tcm Name2
CHA YE
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/5799.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
4.42729
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
4.435
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3
Kappa 2 Am
7.92396
Kappa 3 Am
7.65398
Num Hdonors
0
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
2
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
-0.137
Es Sum S Ch3
3.433
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-82.2195
Jurs Dpsa 3
42.9936
Jurs Fnsa 1
0.60375
Jurs Fnsa 2
-0.66817
Jurs Fnsa 3
-0.08886
Jurs Fpsa 1
0.39624
Jurs Fpsa 2
0.19862
Jurs Fpsa 3
0.01966
Jurs Pnsa 1
239.211
Jurs Pnsa 2
-264.728
Jurs Pnsa 3
-35.2042
Jurs Ppsa 1
156.992
Jurs Ppsa 3
7.7894
Jurs Wnsa 1
94.7764
Jurs Wnsa 2
-104.886
Jurs Wnsa 3
-13.948
Jurs Wpsa 1
62.2008
Jurs Wpsa 3
3.08618
Num Pi Bonds
0
Tcm Name En
Common Tea
Admet Psa 2 D
43.531
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
4.298
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
3
Num H Donors
0
Admet Alog P98
2.002
Admet Ext Ppb
-2.15094
Drug Likeness
0.451
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
2
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
4.17082
Shadow Xyfrac
0.6367
Shadow Xzfrac
0.84247
Shadow Yzfrac
0.74074
Strain Energy
3.09
Es Count Ss Ch2
6
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
186.126
Molecular Sasa
404.141
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7666
Shadow Ylength
5.90775
Shadow Zlength
3.40084
Admet Bbb Level
2
Isomeric Smiles
CCCCCC(=O)CCC(=O)OC
Molecular Savol
348.021
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99897
Admet Solubility
-1.863
Canonical Smiles
CCCCCC(=O)CCC(=O)OC
Herb Alias Names
SCHEMBL8660355CHEBI:229169AKOS010909244
Minimized Energy
-1.29
Molecular Weight
186.130
Molecular Volume
170.81
Molecular Weight
186.25 g/mol
Num Macro Chains
0
Molecular Formula
C10H18O3
Molecular Formula
C10H18O3
Molecular Formula
C10H18O3
Num Rotatable Bonds
7
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
8
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.412
Admet Ext Hepatotoxic
-9.95376
Admet Unknown Alog P98
0
Molecular Surface Area
229.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.188
Admet Ext Ppb Applicability#Md
9.01153
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.3732
Admet Ext Ppb Applicability#Mdpvalue
0.996574
Molecular Fractional Polar Surface Area
0.188
Admet Ext Hepatotoxic Applicability#Md
10.6688
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.065918
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016837
Quantitative Estimate Of Drug Likeness（Qed）
0.451