Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16353
- Core Entity Id
- 21347
- Source Entity Count
- 1
- Preferred Name
- Lfa
- Name En
- Pubchem Id
- 15600
- Smiles Canonical
- CCCCCCCCCC
- Molecular Formula
- C10H22
- Molecular Weight
- 142.2860
- Inchikey
- CBFCDTFDPHXCNY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC
- Cas Id
- Ob Score
- 17.7370
- Mol Logp
- 4.1470
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.2370
- Polar Surface Area
- 0.0000
- Molecular Volume
- 154.0000
- Alogp
- 4.9330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dekan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Decane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Decane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Decane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Decane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dekan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dekan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dekan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
LFA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lfa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lfa
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lfa
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-decane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒; 山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium; SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel; Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-deuteriodecane
Role
alias
Source
TCMBank
Preferred
No
Name
112-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
124-18-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
124-18-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3AYA9KEC48
Role
alias
Source
HERB_v2
Preferred
No
Name
3AYA9KEC48
Role
alias
Source
itcmdb_public
Preferred
No
Name
73138-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
73138-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 663
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 663
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:41808
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:41808
Role
alias
Source
itcmdb_public
Preferred
No
Name
DECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
DECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID6024913
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID6024913
Role
alias
Source
itcmdb_public
Preferred
No
Name
EICOSANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
EICOSANE
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-018-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 204-018-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosane
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00008954
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008954
Role
alias
Source
itcmdb_public
Preferred
No
Name
NK85062OIY
Role
alias
Source
itcmdb_public
Preferred
No
Name
NK85062OIY
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-8781
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-8781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonane, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3AYA9KEC48
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3AYA9KEC48
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Eicosane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Eicosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-icosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-icosane
Role
alias
Source
HERB_v2
Preferred
No
Name
octyldodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
octyldodecane
Role
alias
Source
itcmdb_public
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
Aliases
Additional names normalized into the restored final schema.
DekanDecanen-decane花椒; 山楂Zanthoxylum schinifolium; SHAN ZHAPricklyash peel; Chinese Hawthorn1-deuteriodecane112-95-8124-18-53AYA9KEC4873138-29-1CCRIS 663CHEBI:41808DTXSID6024913EICOSANEEINECS 204-018-1IcosaneMFCD00008954NK85062OIYNSC-8781Nonane, methyl-UNII-3AYA9KEC48n-Eicosanen-icosaneoctyldodecane17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
112-95-8124-18-563335-87-5
Herb
HBIN022900HBIN023103HBIN024936HBIN024949HBIN033041HBIN036477HBIN036525
Npass
NPC136996NPC202245NPC96218
Tcmid
235513093848336719
Tcmsp
MOL000863MOL000868
Sym Map
SMIT01392SMIT03373SMIT03377SMIT14925SMIT18387
Tcm Id
2248324044670
Pub Chem
156008222
Tcmbank
TCMBANKIN053838TCMBANKIN060976TCMBANKIN061102
Etcm Ingredient
Decane
Itcmdb Generated
ITX-INGREDIENT-1E1A87E9AE26ITX-INGREDIENT-D820C771E90D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.37095
Jx
2.6476
Jy
2.6476
Bic
0.43248
Cic
1.95097
Phi
9
Sic
0.41269
Log D
4.933
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
4.933
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
Mol Wt
142.286282.5559999999999
Pmi X
3.97729
Energy
-0.72
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])([H])C([H])([H])[H]CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Zagreb
34
37 Flag
37
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
7.65685
Chi V 1
4.91421
Chi V 2
3.12132
C Count
10
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
4.1470000000000048.048000000000007
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.812
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.89603
In Ch Ikey
CBFCDTFDPHXCNY-UHFFFAOYSA-NDIOQZVSQGTUSAI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.73717.7374016317.7374028.46051898.4605198.461
Suppress
0
Tcm Name
花椒; 山楂
Admet Bbb
1.371
Chi V 3 C
0
Chi V 3 P
1.9571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
0
Iac Total
28.6732
Jurs Rasa
1
Jurs Rncg
0.11616
Jurs Rncs
7.82798
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
358.425
Jurs Tasa
358.425
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
50.7774
Shadow Xz
41.9568
Shadow Yz
11.4819
Shadow Nu
4.33149
Tcm Name2
Zanthoxylum schinifolium; SHAN ZHA
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/decane.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
Kappa 2 Am
9
Kappa 3 Am
9.14285
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
0
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
Es Sum Dss C
0
Es Sum S Ch3
4.539
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.425
Jurs Dpsa 3
20.9209
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.56239
Jurs Fnsa 3
-0.05837
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
358.425
Jurs Pnsa 2
-201.573
Jurs Pnsa 3
-20.9209
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
128.468
Jurs Wnsa 2
-72.2488
Jurs Wnsa 3
-7.49856
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel; Chinese Hawthorn
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
0
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
11.46
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
0
Num H Donors
0
Admet Alog P98
4.933
Admet Ext Ppb
-0.090434
Drug Likeness
0.2370.468
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
0
Es Count Dss C
0
Es Count S Ch3
2
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
0
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.39096
Shadow Xyfrac
0.7497
Shadow Xzfrac
0.83783
Shadow Yzfrac
0.73429
Strain Energy
0
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
142.172
Molecular Sasa
386.263
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7279
Shadow Ylength
4.59874
Shadow Zlength
3.40018
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Molecular Savol
326.141
Molecule Weight
142.32282.62
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.566542
Admet Solubility
-4.231
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
124-18-5n-DecaneNonane, methyl-MFCD00008954NK85062OIY73138-29-1DTXSID6024913CHEBI:41808NSC-8781
Minimized Energy
-0.72
Molecular Weight
142.170
Molecular Volume
154
Molecular Weight
142.282142.28g/mol282.55 g/mol
Molecule Formula
C10H22
Num Macro Chains
0
Molecular Formula
C10H22
Molecular Formula
C10H22C20H42
Molecular Formula
C10H22C20H42
Num Rotatable Bonds
177
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
7
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.316
Admet Ext Hepatotoxic
-5.91515
Admet Unknown Alog P98
0
Molecular Surface Area
200.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.54623
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2859
Admet Ext Ppb Applicability#Mdpvalue
0.999648
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.20587
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001575
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.468