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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2282
- Core Entity Id
- 5724
- Source Entity Count
- 1
- Preferred Name
- 2-nonenal
- Name En
- Pubchem Id
- 5283335
- Smiles Canonical
- CCCCCCC=CC=O
- Molecular Formula
- C9H16O
- Molecular Weight
- 140.2260
- Inchikey
- BSAIUMLZVGUGKX-BQYQJAHWSA-N
- Inchi
- InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
- Isomeric Smiles
- CCCCCC/C=C/C=O
- Cas Id
- 2463-53-8
- Ob Score
- 21.1047
- Mol Logp
- 2.7119
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3150
- Polar Surface Area
- 17.0700
- Molecular Volume
- 134.7900
- Alogp
- 3.1980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Nonenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-nonenal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-nonenal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(E)-2-Nonenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Nonenal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-Non-2-enal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-Non-2-enal
Role
alias
Source
HERB_v2
Preferred
No
Name
18829-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18829-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Nonenal, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Nonenal, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nonenal, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Nonenal, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-trans-Nonenal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-trans-Nonenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2463-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2463-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexyl-2-propenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hexyl-2-propenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Nonenal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2-Nonenal
Role
alias
Source
itcmdb_public
Preferred
No
Name
杏仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Apricot Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Trans-2-Nonenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
trans-2-nonenal
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-2-Nonenal(E)-Non-2-enal18829-56-62-Nonenal, (2E)-2-Nonenal, (E)-2-trans-Nonenal2463-53-83-Hexyl-2-propenaltrans-2-Nonenal杏仁XING RENApricot Seed
Cross References
Trusted external identifiers retained for this final record.
Cas
18829-56-62463-53-8
Hit
C0709
Herb
HBIN006134HBIN006136HBIN046657
Npass
NPC33489
Tcmid
156832324133225332263465640941
Tcmsp
MOL000716MOL008343
Sym Map
SMIT00071SMIT09650SMIT16886
Tcm Id
4388548
Pub Chem
5283335
Tcmbank
TCMBANKIN056780TCMBANKIN060906
Etcm Ingredient
(E)-2-Nonenal
Itcmdb Generated
ITX-INGREDIENT-7EA5A103DBFEITX-INGREDIENT-DCC960BEADC3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84643
Jx
2.86474
Jy
2.90643
Bic
0.8228
Cic
0.47548
Phi
7.9138
Sic
0.85686
Log D
3.198
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
3.198
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+
Mol Wt
140.226
Pmi X
3.78323
Cas Id
2463-53-818829-56-6
Energy
0.49
Sc 3 C
0
Sc 3 P
7
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C(=C([H])\C([H])=O)[H]
Zagreb
34
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
6.67583
Chi V 1
4.01772
Chi V 2
2.41357
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.711900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.119
Chi 3 Ch
0
Dipole X
2.6664
Dipole Y
2.13791
Dipole Z
0.00071
Iac Mean
1.14161
In Ch Ikey
BSAIUMLZVGUGKX-BQYQJAHWSA-N
Is Chiral
0
Ob Score
21.104739721.1047397;19.17741206
Suppress
0
Tcm Name
杏仁
Admet Bbb
0.561
Chi V 3 C
0
Chi V 3 P
1.43899
Es Sum D O
9.806
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
29.6821
Jurs Rasa
0.84573
Jurs Rncg
0.41541
Jurs Rncs
22.255
Jurs Rpcg
1
Jurs Rpcs
35.5044
Jurs Rpsa
0.15426
Jurs Sasa
347.269
Jurs Tasa
293.696
Jurs Tpsa
53.5731
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.8482
Shadow Xz
40.1267
Shadow Yz
11.1064
Shadow Nu
4.18762
Tcm Name2
XING REN
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6344.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.41765
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.40999
Kappa 2 Am
8.40999
Kappa 3 Am
8.566
Num Hdonors
0
Num Chains
1
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
4.341
Es Sum Dss C
0
Es Sum S Ch3
2.195
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-276.26
Jurs Dpsa 3
35.0003
Jurs Fnsa 1
0.89776
Jurs Fnsa 2
-0.64519
Jurs Fnsa 3
-0.08627
Jurs Fpsa 1
0.10223
Jurs Fpsa 2
0.01452
Jurs Fpsa 3
0.01452
Jurs Pnsa 1
311.765
Jurs Pnsa 2
-224.052
Jurs Pnsa 3
-29.9576
Jurs Ppsa 1
35.5044
Jurs Ppsa 3
5.0427
Jurs Wnsa 1
108.266
Jurs Wnsa 2
-77.8064
Jurs Wnsa 3
-10.4034
Jurs Wpsa 1
12.3295
Jurs Wpsa 3
1.75117
Num Pi Bonds
0
Tcm Name En
Apricot Seed
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.155
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
1
Num H Donors
0
Admet Alog P98
3.198
Admet Ext Ppb
-0.427873
Drug Likeness
0.315
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
3
Es Count Dss C
0
Es Count S Ch3
1
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
16
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.41198
Shadow Xyfrac
0.75543
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.73429
Strain Energy
1.1
Es Count Ss Ch2
5
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
140.12
Molecular Sasa
363.153
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2397
Shadow Ylength
4.44803
Shadow Zlength
3.40042
Admet Bbb Level
1
Isomeric Smiles
CCCCCC/C=C/C=O
Molecular Savol
314.308
Molecule Weight
140.25
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.096758
Admet Solubility
-2.812
Canonical Smiles
CCCCCCC=CC=O
Herb Alias Names
trans-2-Nonenal18829-56-6(E)-Non-2-enal(E)-2-Nonenal2-Nonenal, (2E)-2-Nonenal, (E)-2-trans-Nonenal2463-53-83-Hexyl-2-propenal
Minimized Energy
-0.61
Molecular Weight
140.120
Molecular Volume
134.79
Molecular Weight
140.223
Molecule Formula
C9H16O
Num Macro Chains
0
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Molecular Formula
C9H16O
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.236
Admet Ext Hepatotoxic
-11.2726
Admet Unknown Alog P98
0
Molecular Surface Area
182.98
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
9.21197
Fda Maximum Daily Dose (Fdamdd)
0.609
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2319
Admet Ext Ppb Applicability#Mdpvalue
0.99213
Molecular Fractional Polar Surface Area
0.093
Admet Ext Hepatotoxic Applicability#Md
10.0391
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001775
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.082683
Quantitative Estimate Of Drug Likeness（Qed）
0.315