Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13720
- Core Entity Id
- 18420
- Source Entity Count
- 1
- Preferred Name
- Hexanal
- Name En
- Pubchem Id
- 6184
- Smiles Canonical
- CCCCCC=O
- Molecular Formula
- C6H12O
- Molecular Weight
- 100.1610
- Inchikey
- JARKCYVAAOWBJS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
- Isomeric Smiles
- CCCCCC=O
- Cas Id
- Ob Score
- 55.7070
- Mol Logp
- 1.7656
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3880
- Polar Surface Area
- 17.0700
- Molecular Volume
- 97.0600
- Alogp
- 1.8530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hexanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caproaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caproaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caproaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caproaldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Hexanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-hexanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-hexanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caproaldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎;柴胡;荠菜;当归;花椒;茵陈;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
防风;山杏仁;宽叶羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG;Bupleurum chinense;Zanthoxylum schinifolium;Artemisia capillaries;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FANG FENG;SHAN XING REN;KUAN YE QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia;Ansu Apricot Seed;Forbes Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri;Capsella bursapastoris;Angelica sinensis;Pricklyash peel;Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
161334-EP2287159A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
189909-EP2275398A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2272822A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2280009A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2284169A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2287161A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2287162A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2292606A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26522-EP2314583A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2272822A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2280009A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2284169A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2287161A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2287162A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26523-EP2314583A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2272822A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2280009A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2284169A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2287161A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2287162A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
26524-EP2314583A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-hexenyloxy
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-hexenyloxy
Role
alias
Source
SymMap_v2
Preferred
No
Name
5-hexenyloxy
Role
alias
Source
SymMap_v2
Preferred
No
Name
66-25-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
66-25-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Caproaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Caproaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caproic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caproic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Capronaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Capronaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXANAL
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXANAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Caproaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Caproaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexanal
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-hexanoyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CaproaldehydeN-Hexanal川芎;柴胡;荠菜;当归;花椒;茵陈;防风;山杏仁;宽叶羌活CHUAN XIONG;Bupleurum chinense;Zanthoxylum schinifolium;Artemisia capillaries;FANG FENG;SHAN XING REN;KUAN YE QIANG HUODivaricate Saposhnikovia;Ansu Apricot Seed;Forbes NotopterygiumRadix Bupleuri;Capsella bursapastoris;Angelica sinensis;Pricklyash peel;Virgate wormwood herb1-Hexanal161334-EP2287159A1189909-EP2275398A126522-EP2272822A126522-EP2280009A126522-EP2284169A126522-EP2287161A126522-EP2287162A126522-EP2292606A126522-EP2314583A126523-EP2272822A126523-EP2280009A126523-EP2284169A126523-EP2287161A126523-EP2287162A126523-EP2314583A126524-EP2272822A126524-EP2280009A126524-EP2284169A126524-EP2287161A126524-EP2287162A126524-EP2314583A13-hexenyloxy4-hexenyloxy5-hexenyloxy66-25-1Caproic aldehydeCapronaldehydeHexaldehydeHexanaldehyden-Caproaldehyden-hexanoyl8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
66-25-1
Hit
C0572
Herb
HBIN019683HBIN024635HBIN029313HBIN036886
Npass
NPC230221NPC274787NPC59581
Tcmid
2401324977389719511
Tcmsp
MOL000666
Sym Map
SMIT00418SMIT18743SMIT19568
Tcm Id
232424739
Pub Chem
6184
Tcmbank
TCMBANKIN054358TCMBANKIN057758TCMBANKIN060888
Etcm Ingredient
Caproaldehyde
Itcmdb Generated
ITX-INGREDIENT-19314D204E44ITX-INGREDIENT-2586EF119BFFITX-INGREDIENT-7354AC58F6FDITX-INGREDIENT-884F7EF5F889ITX-INGREDIENT-F28A5E65C251
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52164
Jx
2.51493
Jy
2.57307
Bic
0.89822
Cic
0.28571
Phi
5.40269
Sic
0.89822
Log D
1.853
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
1.853
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
Mol Wt
100.161
Pmi X
2.419292.42003
Energy
0.8
Sc 3 C
0
Sc 3 P
4
Smiles
C([H])(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=OCCCCCC=O
Zagreb
22
37 Flag
37
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
4.81402
Chi V 1
2.85105
Chi V 2
1.66244
C Count
6
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
1.7656
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
30.148
Chi 3 Ch
0
Dipole X
1.188031.18818
Dipole Y
0.415760.41597
Dipole Z
-0.00009-0.00061
Iac Mean
1.16743
In Ch Ikey
JARKCYVAAOWBJS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.70755.70702955.70702938
Suppress
0
Tcm Name
川芎;柴胡;荠菜;当归;花椒;茵陈;防风;山杏仁;宽叶羌活
Admet Bbb
0.145
Chi V 3 C
0
Chi V 3 P
0.92552
Es Sum D O
9.679
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
1
Hbd Count
0
Iac Total
22.1813
Jurs Rasa
0.80580.80661
Jurs Rncg
0.57814
Jurs Rncs
30.229730.3536
Jurs Rpcg
0.97547
Jurs Rpcs
33.2199
Jurs Rpsa
0.193380.19419
Jurs Sasa
270.358270.385
Jurs Tasa
217.857218.098
Jurs Tpsa
52.287352.5016
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
34.301534.3028
Shadow Xz
29.148529.1508
Shadow Yz
11.124511.1259
Shadow Nu
3.117323.11759
Tcm Name2
CHUAN XIONG;Bupleurum chinense;Zanthoxylum schinifolium;Artemisia capillaries;FANG FENG;SHAN XING REN;KUAN YE QIANG HUO
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2003_3d_all/3831.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Hexanal.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.258751.25882
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
6.67
Kappa 2 Am
5.67
Kappa 3 Am
5.67
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
0.981
Es Sum Dss C
0
Es Sum S Ch3
2.129
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-142.349-142.377
Jurs Dpsa 3
28.975929.0297
Jurs Fnsa 1
0.763260.76328
Jurs Fnsa 2
-0.4005-0.40052
Jurs Fnsa 3
-0.09179-0.09199
Jurs Fpsa 1
0.236710.23673
Jurs Fpsa 2
0.028990.029
Jurs Fpsa 3
0.01538
Jurs Pnsa 1
206.354206.381
Jurs Pnsa 2
-108.278-108.293
Jurs Pnsa 3
-24.8162-24.87
Jurs Ppsa 1
64.0044
Jurs Ppsa 3
4.15969
Jurs Wnsa 1
55.789555.8024
Jurs Wnsa 2
-29.2739-29.2807
Jurs Wnsa 3
-6.70995-6.72381
Jurs Wpsa 1
17.304117.3059
Jurs Wpsa 3
1.12461.12472
Num Pi Bonds
0
Tcm Name En
Divaricate Saposhnikovia;Ansu Apricot Seed;Forbes Notopterygium Radix Bupleuri;Capsella bursapastoris;Angelica sinensis;Pricklyash peel;Virgate wormwood herb
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
4.208
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
1.852
Admet Ext Ppb
-2.55381
Drug Likeness
0.388
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
12
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.42334
Shadow Xyfrac
0.72624
Shadow Xzfrac
0.80864
Shadow Yzfrac
0.73429
Strain Energy
1.1
Es Count Ss Ch2
4
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
100.089
Molecular Sasa
295.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6008
Shadow Ylength
4.455424.4556
Shadow Zlength
3.400323.4006
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCC=O
Molecular Savol
255.059
Molecule Weight
100.16100.18
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.28385
Admet Solubility
-1.612
Canonical Smiles
CCCCCC=O
Herb Alias Names
HEXANAL66-25-1HexaldehydeCaproic aldehyde1-HexanalCapronaldehyden-HexanalHexanaldehyden-Caproaldehyde
Minimized Energy
-0.3
Molecular Weight
100.090
Molecular Volume
97.06
Molecular Weight
100.159100.16 g/mol
Molecule Formula
C6H12O
Num Macro Chains
0
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Molecular Formula
C6H12O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.658
Admet Ext Hepatotoxic
-9.03467
Admet Unknown Alog P98
0
Molecular Surface Area
134.95
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.147
Admet Ext Ppb Applicability#Md
8.25843
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.39951
Admet Ext Ppb Applicability#Mdpvalue
0.999933
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
7.9862
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.256586
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.889792
Quantitative Estimate Of Drug Likeness（Qed）
0.388