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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17508
- Core Entity Id
- 22629
- Source Entity Count
- 1
- Preferred Name
- Dodekan
- Name En
- Pubchem Id
- 8182
- Smiles Canonical
- CCCCCCCCCCCC
- Molecular Formula
- C12H26
- Molecular Weight
- 170.3400
- Inchikey
- SNRUBQQJIBEYMU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC
- Cas Id
- Ob Score
- 17.7370
- Mol Logp
- 4.9272
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4300
- Polar Surface Area
- 0.0000
- Molecular Volume
- 182.8100
- Alogp
- 5.8460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dodecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dodecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodekan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodekan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dodekan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodekan,dodecane,n-dodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参;西洋参;狼毒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DU;REN SHEN;XI YANG SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Stellera;Ginseng;American Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
112-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
112-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
34977-49-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
93685-81-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
93685-81-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSE4A
Role
alias
Source
SymMap_v2
Preferred
No
Name
Adakane 12
Role
alias
Source
HERB_v2
Preferred
No
Name
Adakane 12
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ba 51-090453
Role
alias
Source
HERB_v2
Preferred
No
Name
Ba 51-090453
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bihexyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Bihexyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DODECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DODECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihexyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihexyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecyl radical
Role
alias
Source
SymMap_v2
Preferred
No
Name
Duodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
Duodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Dodecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Dodecan
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Dodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Dodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-dodecyl radical
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.
DodecaneDodekan,dodecane,n-dodecane人参;西洋参;狼毒川芎LANG DU;REN SHEN;XI YANG SHENCHUAN XIONGChinese Stellera;Ginseng;American Ginseng112-40-334977-49-693685-81-5AC1NSE4AAdakane 12Ba 51-090453BihexylDihexylDodecyl radicalDuodecaneN-Dodecann-Dodecanen-dodecyl radical8.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
112-40-3
Herb
HBIN024368HBIN024390HBIN036505
Npass
NPC189226NPC302327
Tcmid
242026540
Tcmsp
MOL000885
Sym Map
SMIT02046SMIT03392SMIT15203
Tcm Id
2399
Pub Chem
8182
Tcmbank
TCMBANKIN028404TCMBANKIN054528TCMBANKIN061003
Etcm Ingredient
Dodecane
Itcmdb Generated
ITX-INGREDIENT-51B89F05E5E8ITX-INGREDIENT-718259EAFB7CITX-INGREDIENT-A6499F32E6D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.25162
Jx
2.72724
Jy
2.72724
Bic
0.3618
Cic
2.33333
Phi
11
Sic
0.34913
Log D
5.846
Sc 0
12
Sc 1
11
Sc 2
10
Type
Other ingredients
Alog P
5.846
Chi 0
9.07106
Chi 1
5.91421
Chi 2
3.82842
In Ch I
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Mol Wt
170.34
Pmi X
4.838324.83867
Energy
-0.94
Sc 3 C
0
Sc 3 P
9
Smiles
C([H])([H])(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])C([H])([H])[H]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])C([H])([H])C([H])([H])[H]CCCCCCCCCCCC
Zagreb
42
37 Flag
37
Chi 3 C
0
Chi 3 P
2.4571
Chi V 0
9.07106
Chi V 1
5.91421
Chi V 2
3.82842
C Count
12
Kappa 1
12
Kappa 2
11
Kappa 3
11.1111
Mol Log P
4.927200000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
57.014
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
-1e-05
Dipole Z
-1e-050
Iac Mean
0.89974
In Ch Ikey
SNRUBQQJIBEYMU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
17.73717.7374016317.737402
Suppress
0
Tcm Name
人参;西洋参;狼毒川芎
Admet Bbb
1.653
Chi V 3 C
0
Chi V 3 P
2.4571
Es Sum D O
0
Es Sum T N
0
E Adj Equ
78.2645
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
34.1903
Jurs Rasa
1
Jurs Rncg
0.09768
Jurs Rncs
6.58291
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
410.353
Jurs Tasa
410.353
Jurs Tpsa
0
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
60.160760.1616
Shadow Xz
49.392649.3942
Shadow Yz
11.46711.4675
Shadow Nu
5.068055.06822
Tcm Name2
LANG DU;REN SHEN;XI YANG SHEN
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/2602.mol2/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Dodecane.mol2
Reference
2, 660
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
12
Kappa 2 Am
11
Kappa 3 Am
11.1111
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
4.558
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-410.353
Jurs Dpsa 3
23.6826
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.66876
Jurs Fnsa 3
-0.05772
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
410.353
Jurs Pnsa 2
-274.425
Jurs Pnsa 3
-23.6826
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
168.39
Jurs Wnsa 2
-112.611
Jurs Wnsa 3
-9.71824
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHUAN XIONGChinese Stellera;Ginseng;American Ginseng
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
14.441
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
5.846
Admet Ext Ppb
-0.362347
Drug Likeness
0.43
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
26
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
4.12983
Shadow Xyfrac
0.76011
Shadow Xzfrac
0.84291
Shadow Yzfrac
0.73429
Strain Energy
0
Es Count Ss Ch2
10
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
170.203
Molecular Sasa
435.822
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.2333
Shadow Ylength
4.592644.59271
Shadow Zlength
3.400253.40036
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCCCC
Molecular Savol
367.164
Molecule Weight
170.38
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.198027
Admet Solubility
-4.958
Canonical Smiles
CCCCCCCCCCCC
Herb Alias Names
n-Dodecane112-40-3DihexylBihexylAdakane 1293685-81-5N-DodecanDuodecaneBa 51-090453
Minimized Energy
-0.94
Molecular Weight
170.200
Molecular Volume
182.81
Molecular Weight
170.33 g/mol170.335
Molecule Formula
C12H26
Num Macro Chains
0
Molecular Formula
C12H26
Molecular Formula
C12H26
Molecular Formula
C12H26
Num Rotatable Bonds
9
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
9
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.442
Admet Ext Hepatotoxic
-7.4813
Admet Unknown Alog P98
0
Molecular Surface Area
235.11
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
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.85269
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.9488
Admet Ext Ppb Applicability#Mdpvalue
0.998334
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.54389
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000344
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.430