Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16352
- Core Entity Id
- 21346
- Source Entity Count
- 1
- Preferred Name
- Decanal
- Name En
- Pubchem Id
- 8175
- Smiles Canonical
- CCCCCCCCCC=O
- Molecular Formula
- C10H20O
- Molecular Weight
- 156.2690
- Inchikey
- KSMVZQYAVGTKIV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
- Isomeric Smiles
- CCCCCCCCCC=O
- Cas Id
- 112-31-2
- Ob Score
- 29.8050
- Mol Logp
- 3.3260
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3890
- Polar Surface Area
- 17.0700
- Molecular Volume
- 155.3700
- Alogp
- 3.6770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Decanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Decanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
decanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Decanal
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Decanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-31-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-31-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Capraldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Capraldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capric aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capric aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caprinaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caprinaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
DECALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DECALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanal
Role
alias
Source
TCMBank
Preferred
No
Name
Decanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Decyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
capric aldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
n-Decyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-decanal
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
capraldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼;干姜;冬凌草;橘皮(陈皮);鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L;GAN JIANG;DONG LING CAO;JU PI;YU XING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN;Common Ginger Dried Rhizome;BIushred Rabdosia;Tangerine Pericarp;Heartleaf Houttuynia
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.
鱼腥草Houttuynia cordata1-Decanal112-31-2CapraldehydeCapric aldehydeCaprinaldehydeDECALDEHYDEDecanaldehydeDecyl aldehyden-Decyl aldehyden-decanal2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal香橼;干姜;冬凌草;橘皮(陈皮);鱼腥草Citrus medica L;GAN JIANG;DONG LING CAO;JU PI;YU XING CAOXIANG YUAN;Common Ginger Dried Rhizome;BIushred Rabdosia;Tangerine Pericarp;Heartleaf Houttuynia5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112-31-2
Herb
HBIN022899HBIN019681
Npass
NPC262505
Tcmid
2424625134336604832
Tcmsp
MOL000121
Sym Map
SMIT02429SMIT02790SMIT14924SMIT18562
Tcm Id
2405
Pub Chem
8175
Tcmbank
TCMBANKIN055552TCMBANKIN060994TCMBANKIN057676
Itcmdb Generated
ITX-INGREDIENT-1EBA0F67C995ITX-INGREDIENT-3FCA1A1B0ED3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.04945
Jx
2.71208
Jy
2.74601
Bic
0.59242
Cic
1.40997
Phi
9.37989
Sic
0.59242
Log D
3.677
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
3.677
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Mol Wt
156.269
Pmi X
4.1375
Cas Id
112-31-2
Energy
0.35
Sc 3 C
0
Sc 3 P
8
Smiles
C([H])(=O)C([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])([H])[H]
Zagreb
38
37 Flag
37
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
7.64245
Chi V 1
4.85105
Chi V 2
3.07666
C Count
10
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
3.326000000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.552
Chi 3 Ch
0
Dipole X
3.72317
Dipole Y
0.40972
Dipole Z
-0.00075
Iac Mean
1.09426
In Ch Ikey
KSMVZQYAVGTKIV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.80529.80505997
Suppress
1
Tcm Name
鱼腥草
Admet Bbb
0.709
Chi V 3 C
0
Chi V 3 P
1.92552
Es Sum D O
9.94
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
33.9222
Jurs Rasa
0.85857
Jurs Rncg
0.4111
Jurs Rncs
21.6717
Jurs Rpcg
0.97547
Jurs Rpcs
33.2199
Jurs Rpsa
0.14142
Jurs Sasa
372.738
Jurs Tasa
320.022
Jurs Tpsa
52.7159
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
53.2867
Shadow Xz
44.2972
Shadow Yz
11.2341
Shadow Nu
4.59261
Tcm Name2
Citrus medica L;GAN JIANG;DONG LING CAO;JU PI;YU XING CAO
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/decanal.mol2;/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/Decanal.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/capric aldehyde.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/n-decanal.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/n-decanal.mol2;/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Decanal.mol2;/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/decanal.mol2;/TCM_database/5.理气药(22-22)/陈皮/structure/decanal.mol2
Chi V 3 Ch
0
Dipole Mag
3.74565
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
10.67
Kappa 2 Am
9.67
Kappa 3 Am
9.67
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
1.019
Es Sum Dss C
0
Es Sum S Ch3
2.228
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.729
Jurs Dpsa 3
34.5446
Jurs Fnsa 1
0.82828
Jurs Fnsa 2
-0.61122
Jurs Fnsa 3
-0.08152
Jurs Fpsa 1
0.17171
Jurs Fpsa 2
0.02103
Jurs Fpsa 3
0.01115
Jurs Pnsa 1
308.734
Jurs Pnsa 2
-227.824
Jurs Pnsa 3
-30.3849
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
4.15969
Jurs Wnsa 1
115.077
Jurs Wnsa 2
-84.9186
Jurs Wnsa 3
-11.3256
Jurs Wpsa 1
23.8569
Jurs Wpsa 3
1.55047
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
9.811
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
3.677
Admet Ext Ppb
-1.29582
Drug Likeness
0.389
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
20
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.90729
Shadow Xyfrac
0.75839
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.73429
Strain Energy
1.09
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
156.151
Molecular Sasa
394.393
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.618
Shadow Ylength
4.49882
Shadow Zlength
3.40067
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCC=O
Molecular Savol
337.106
Molecule Weight
156.3
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.09292
Admet Solubility
-3.103
Canonical Smiles
CCCCCCCCCC=O
Herb Alias Names
Decyl aldehyde112-31-2CaprinaldehydeCapraldehydeDecanaldehyden-Decyl aldehydeCapric aldehyde1-DecanalDECALDEHYDE
Minimized Energy
-0.74
Molecular Volume
155.37
Molecular Weight
156.265
Molecule Formula
C10H20O
Num Macro Chains
0
Molecular Formula
C10H20O
Molecular Formula
C10H20O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2790.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.8
Admet Ext Hepatotoxic
-14.5143
Admet Unknown Alog P98
0
Molecular Surface Area
204.62
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
0.11
Admet Ext Ppb Applicability#Md
8.43059
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6437
Admet Ext Ppb Applicability#Mdpvalue
0.999815
Molecular Fractional Polar Surface Area
0.083
Admet Ext Hepatotoxic Applicability#Md
7.60667
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041934
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.959851