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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1303
- Core Entity Id
- 4641
- Source Entity Count
- 1
- Preferred Name
- 2,6-nonadienal
- Name En
- Pubchem Id
- 11196
- Smiles Canonical
- CC/C=C/CC/C=C/C=O
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- HZYHMHHBBBSGHB-ODYTWBPASA-N
- Inchi
- InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3
- Isomeric Smiles
- CC/C=C\CC/C=C/C=O
- Cas Id
- 17587-33-6
- Ob Score
- 22.2075
- Mol Logp
- 2.4879
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2470
- Polar Surface Area
- 17.0700
- Molecular Volume
- 129.3100
- Alogp
- 2.7530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nona-2,6-Dienal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6-Nonadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-Nonadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,6-Nonadienal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-nonadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-nonadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2E,6Z-Nonadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2e,6z-nonadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2e,6z-nonadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nona-2,6-Dienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nona-2,6-dienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nona-2,6-dienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nona-2,6-dienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cucumber
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E)-nona-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E)-Nona-2,6-dien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6E)-nona-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6Z)-2,6-Nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z)-2,6-Nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z)-Nona-2,6-dien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6Z)-Nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z)-Nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6Z)-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,6Z)-nona-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6Z)-nona-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,6-nonadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-2,6-nonadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,Z)-2,6-nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,Z)-2,6-nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
17587-33-6
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-NONADIENAL, (E,Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Nonadienal, (2E,6E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadienal, (2E,6Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Nonadienal, (2E,6Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Nonadienal, (E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadienal, trans,cis-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Nonadienal, trans,trans-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-nonadien-1-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-nonadien-1-al
Role
alias
Source
HERB_v2
Preferred
No
Name
2-trans,6-trans-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Name
2-trans-6-cis-Nonadien-1-al
Role
alias
Source
TCMBank
Preferred
No
Name
2-trans-6-cis-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Name
26370-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
26370-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
26370-28-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03560 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
557-48-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
557-48-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36011
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36011
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36011
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36037
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1720980
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 4502
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:230320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230320
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4442941
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4442941
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucumber aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Cucumber aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Cucumber aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID2047220
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID2047220
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-178-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 241-557-1
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 247-632-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 247-632-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 247-632-5
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3377
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3766
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA06000046
Role
alias
Source
TCMBank
Preferred
No
Name
Nona-2,6-dienal
Role
alias
Source
HERB_v2
Preferred
No
Name
Nona-2,6-dienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nona-2,6-dienal
Role
alias
Source
TCMBank
Preferred
No
Name
Violet leaf aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
Violet leaf aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Violet leaf aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
W376604_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01531150
Role
alias
Source
TCMBank
Preferred
No
Name
trans, trans-2,6-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Name
trans,cis-2,6-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Name
trans,cis-2,6-Nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,cis-2,6-Nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2,cis-6-Nonadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-2,cis-6-Nonadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-2-trans-6-Nonadienal
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Nona-2,6-Dienal2E,6Z-Nonadienal黄瓜HUANG GUACucumber(2E)-nona-2,6-dienal(2E,6E)-Nona-2,6-dien-1-al(2E,6E)-nona-2,6-dienal(2E,6Z)-2,6-Nonadienal(2E,6Z)-Nona-2,6-dien-1-al(2E,6Z)-Nonadienal(2E,6Z)-nona-2,6-dienal(E,E)-2,6-nonadien-1-al(E,Z)-2,6-nonadienal17587-33-62,6-NONADIENAL, (E,Z)-2,6-Nonadienal, (2E,6E)-2,6-Nonadienal, (2E,6Z)-2,6-Nonadienal, (E,E)-2,6-Nonadienal, trans,cis-2,6-Nonadienal, trans,trans-2,6-nonadien-1-al2-trans,6-trans-Nonadienal2-trans-6-cis-Nonadien-1-al2-trans-6-cis-Nonadienal26370-28-54-01-00-03560 (Beilstein Handbook Reference)557-48-2AI3-36011AI3-36037BRN 1720980CCRIS 4502CHEBI:230320CHEMBL4442941Cucumber aldehydeDTXSID2047220EINECS 209-178-6EINECS 241-557-1EINECS 247-632-5FEMA No. 3377FEMA No. 3766LMFA06000046Violet leaf aldehydeW376604_ALDRICHZINC01531150trans, trans-2,6-Nonadienaltrans,cis-2,6-Nonadienaltrans-2,cis-6-Nonadienaltrans-2-trans-6-Nonadienal
Cross References
Trusted external identifiers retained for this final record.
Cas
17587-33-6557-48-2
Herb
HBIN004956HBIN005574HBIN026315HBIN037215
Npass
NPC295098NPC91504
Tcmid
156671566842175
Tcmsp
MOL008154MOL010624
Sym Map
SMIT09478SMIT11641
Pub Chem
11196636687643731
Tcmbank
TCMBANKIN011315TCMBANKIN028138TCMBANKIN052618TCMBANKIN060714
Etcm Ingredient
2,6-Nonadienal
Itcmdb Generated
ITX-INGREDIENT-5E404E4440D9ITX-INGREDIENT-6850015DC881ITX-INGREDIENT-9D01118D1AF1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.64643
Jx
3.08124
Jy
3.1248
Bic
0.7382
Cic
0.67548
Phi
7.45724
Sic
0.79665
Log D
2.753
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
2.753
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+
Mol Wt
138.21
Pmi X
3.2517
Cas Id
17587-33-6
Energy
0.5
Sc 3 C
0
Sc 3 P
7
Smiles
C([H])([H])([H])C([H])([H])\C([H])=C([H])\C([H])([H])C([H])([H])\C([H])=C([H])\C(=O)[H]CCC=CCCC=CC=O
Zagreb
34
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
6.41631
Chi V 1
3.66755
Chi V 2
2.02123
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.487900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.236
Chi 3 Ch
0
Dipole X
2.81926
Dipole Y
2.20358
Dipole Z
0.00086
Iac Mean
1.17528
In Ch Ikey
HZYHMHHBBBSGHB-ODYTWBPASA-NHZYHMHHBBBSGHB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.2075168322.20751722.20859.18659.1861376759.186138
Suppress
0
Tcm Name
黄瓜
Admet Bbb
0.423
Chi V 3 C
0
Chi V 3 P
1.11701
Es Sum D O
9.788
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
28.2068
Jurs Rasa
0.84677
Jurs Rncg
0.40053
Jurs Rncs
21.2862
Jurs Rpcg
1
Jurs Rpcs
35.9874
Jurs Rpsa
0.15322
Jurs Sasa
346.84
Jurs Tasa
293.696
Jurs Tpsa
53.1445
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
47.1044
Shadow Xz
39.8514
Shadow Yz
11.1509
Shadow Nu
4.15534
Tcm Name2
HUANG GUA
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6333.mol2/TCM_database/2007_3d_all/15677.mol2
Reference
6, 658660, 1521
Chi V 3 Ch
0
Dipole Mag
3.57827
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
9.14999
Kappa 2 Am
8.14999
Kappa 3 Am
8.3126
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
8.5
Es Sum Dss C
0
Es Sum S Ch3
2.108
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-274.866
Jurs Dpsa 3
35.0809
Jurs Fnsa 1
0.89624
Jurs Fnsa 2
-0.66803
Jurs Fnsa 3
-0.08641
Jurs Fpsa 1
0.10375
Jurs Fpsa 2
0.01473
Jurs Fpsa 3
0.01473
Jurs Pnsa 1
310.853
Jurs Pnsa 2
-231.697
Jurs Pnsa 3
-29.9696
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
5.11131
Jurs Wnsa 1
107.816
Jurs Wnsa 2
-80.3617
Jurs Wnsa 3
-10.3947
Jurs Wpsa 1
12.4819
Jurs Wpsa 3
1.77281
Num Pi Bonds
0
Tcm Name En
Cucumber
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
3.101
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
2.753
Admet Ext Ppb
-1.17681
Drug Likeness
0.247
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
5
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
14
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
2.78884
Shadow Xyfrac
0.74647
Shadow Xzfrac
0.82942
Shadow Yzfrac
0.73429
Strain Energy
1.1
Es Count Ss Ch2
3
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
138.104
Molecular Sasa
356.692
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1299
Shadow Ylength
4.46586
Shadow Zlength
3.4004
Admet Bbb Level
1
Isomeric Smiles
CC/C=C\CC/C=C/C=OCCC=CCCC=CC=O
Molecular Savol
312.022
Molecule Weight
138.23
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84933
Admet Solubility
-2.519
Canonical Smiles
CCC=CCCC=CC=O
Herb Alias Names
Nona-2,6-dienal26370-28-52,6-nonadien-1-alEINECS 247-632-5AI3-36011(E,E)-2,6-nonadien-1-alCHEMBL4442941DTXSID2047220CHEBI:230320
Minimized Energy
-0.6
Molecular Weight
138.100
Molecular Volume
129.31
Molecular Weight
138.207138.21138.21 g/mol
Num Macro Chains
0
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.064
Admet Ext Hepatotoxic
-8.0698
Admet Unknown Alog P98
0
Molecular Surface Area
178.99
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
0.121
Admet Ext Ppb Applicability#Md
8.20713
Fda Maximum Daily Dose (Fdamdd)
0.558
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.619
Admet Ext Ppb Applicability#Mdpvalue
0.999952
Molecular Fractional Polar Surface Area
0.095
Admet Ext Hepatotoxic Applicability#Md
7.68805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006581
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.949029
Quantitative Estimate Of Drug Likeness（Qed）
0.247