Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 8Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27822
- Core Entity Id
- 34108
- Source Entity Count
- 1
- Preferred Name
- Nonanal
- Name En
- Pubchem Id
- 31289
- Smiles Canonical
- CCCCCCCCC=O
- Molecular Formula
- C9H18O
- Molecular Weight
- 142.2420
- Inchikey
- GYHFUZHODSMOHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
- Isomeric Smiles
- CCCCCCCCC=O
- Cas Id
- 124-19-6
- Ob Score
- 40.2763
- Mol Logp
- 2.9359
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3940
- Polar Surface Area
- 17.0700
- Molecular Volume
- 140.9700
- Alogp
- 3.2210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nonanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nonanal
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
1-Nonanal
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-19-6
Role
alias
Source
HERB_v2
Preferred
No
Name
124-19-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonylic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonylic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Nonanal
Role
alias
Source
HERB_v2
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
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum; Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
N-Nonanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-nonanal
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
香橼Citrus medica LXIANG YUAN1-Nonanal124-19-6NonaldehydeNonanaldehydeNonyl aldehydeNonylic aldehydePelargonaldehyden-Nonaldehyden-Nonanal5.理气药(22-22)qi-regulating medicinal花椒Zanthoxylum bungeanum; Zanthoxylum schinifoliumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
124-19-675718-12-6
Herb
HBIN037250HBIN037159
Npass
NPC49151
Tcmid
156722400124697358493848838685
Tcmsp
MOL000116
Sym Map
SMIT01974SMIT02250SMIT02785SMIT16883
Tcm Id
2241226723428
Pub Chem
31289
Tcmbank
TCMBANKIN010281TCMBANKIN053750TCMBANKIN060972
Itcmdb Generated
ITX-INGREDIENT-AE7525DBE33FITX-INGREDIENT-F29564881181
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.16096
Jx
2.67521
Jy
2.7131
Bic
0.65051
Cic
1.16096
Phi
8.38389
Sic
0.65051
Log D
3.221
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
3.221
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
Mol Wt
142.242
Pmi X
3.63239
Cas Id
124-19-6
Energy
0.47
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([H])([H])C([H])([H])C([H])=O
Zagreb
34
37 Flag
37
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
6.93534
Chi V 1
4.35105
Chi V 2
2.7231
C Count
9
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.935900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.951
Chi 3 Ch
0
Dipole X
3.06643
Dipole Y
-0.37494
Dipole Z
0.00071
Iac Mean
1.10778
In Ch Ikey
GYHFUZHODSMOHU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.27634015
Suppress
1
Tcm Name
香橼
Admet Bbb
0.568
Chi V 3 C
0
Chi V 3 P
1.67552
Es Sum D O
9.893
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
1
Hbd Count
0
Iac Total
31.018
Jurs Rasa
0.84711
Jurs Rncg
0.44311
Jurs Rncs
23.7388
Jurs Rpcg
0.97547
Jurs Rpcs
32.5131
Jurs Rpsa
0.15288
Jurs Sasa
350.409
Jurs Tasa
296.836
Jurs Tpsa
53.5731
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
48.5235
Shadow Xz
40.6375
Shadow Yz
10.9455
Shadow Nu
4.22543
Tcm Name2
Citrus medica L
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/nonanal.mol2
Chi V 3 Ch
0
Dipole Mag
3.08927
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
9.67
Kappa 2 Am
8.67
Kappa 3 Am
8.81992
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
1.013
Es Sum Dss C
0
Es Sum S Ch3
2.213
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-224.332
Jurs Dpsa 3
33.5367
Jurs Fnsa 1
0.8201
Jurs Fnsa 2
-0.56147
Jurs Fnsa 3
-0.08409
Jurs Fpsa 1
0.17989
Jurs Fpsa 2
0.02203
Jurs Fpsa 3
0.01162
Jurs Pnsa 1
287.37
Jurs Pnsa 2
-196.742
Jurs Pnsa 3
-29.4643
Jurs Ppsa 1
63.0383
Jurs Ppsa 3
4.07238
Jurs Wnsa 1
100.697
Jurs Wnsa 2
-68.94
Jurs Wnsa 3
-10.3246
Jurs Wpsa 1
22.0892
Jurs Wpsa 3
1.42699
Num Pi Bonds
0
Tcm Name En
XIANG YUAN
Level1 Name
5.理气药(22-22)
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
8.378
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
3.221
Admet Ext Ppb
-1.29582
Drug Likeness
0.394
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
1
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
18
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.53715
Shadow Xyfrac
0.76026
Shadow Xzfrac
0.83179
Shadow Yzfrac
0.72463
Strain Energy
1.1
Es Count Ss Ch2
7
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
142.136
Molecular Sasa
369.613
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3679
Shadow Ylength
4.44215
Shadow Zlength
3.40032
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCC=O
Molecular Savol
316.594
Molecule Weight
142.27
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.09292
Admet Solubility
-2.737
Canonical Smiles
CCCCCCCCC=O
Herb Alias Names
124-19-61-NonanalPelargonaldehydeNonanaldehydeNonyl aldehydeNonaldehyden-NonaldehydeNonylic aldehyden-Nonanal
Minimized Energy
-0.63
Molecular Volume
140.97
Molecular Weight
142.239
Molecule Formula
C9H18O
Num Macro Chains
0
Molecular Formula
C9H18O
Molecular Formula
C9H18O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2250.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.256
Admet Ext Hepatotoxic
-12.7991
Admet Unknown Alog P98
0
Molecular Surface Area
187.2
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
8.33103
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2776
Admet Ext Ppb Applicability#Mdpvalue
0.999897
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
7.66685
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.076779
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.952043