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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2212
- Core Entity Id
- 5648
- Source Entity Count
- 1
- Preferred Name
- 2-methyldecane
- Name En
- Pubchem Id
- 23415
- Smiles Canonical
- CCCCCCCCC(C)C
- Molecular Formula
- C11H24
- Molecular Weight
- 156.3130
- Inchikey
- CNPVJWYWYZMPDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3
- Isomeric Smiles
- CCCCCCCCC(C)C
- Cas Id
- 6975-98-0
- Ob Score
- Mol Logp
- 4.3930
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4790
- Polar Surface Area
- 0.0000
- Molecular Volume
- 172.5200
- Alogp
- 5.1850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2- Methyldecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2- Methyldecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyldecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyldecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyldecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methyl-Decane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-Decane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyldecane
Role
alias
Source
TCMBank
Preferred
No
Name
67167-66-2
Role
alias
Source
HERB_v2
Preferred
No
Name
67167-66-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6975-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6975-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
90622-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
90622-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOUNDECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOUNDECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopar G
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopar G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopar H
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopar H
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shellsol K
Role
alias
Source
HERB_v2
Preferred
No
Name
Shellsol K
Role
alias
Source
itcmdb_public
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia capillaries
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2- Methyldecane2-Methyl-Decane67167-66-26975-98-090622-57-4Decane, 2-methyl-ISOUNDECANEIsopar GIsopar HShellsol K茵陈Artemisia capillariesVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
6975-98-0
Herb
HBIN006043
Npass
NPC107015
Tcmid
38684
Sym Map
SMIT20567
Tcm Id
8561
Pub Chem
23415
Tcmbank
TCMBANKIN010584TCMBANKIN021534
Etcm Ingredient
2-methyldecane
Itcmdb Generated
ITX-INGREDIENT-2DE03D9857F8ITX-INGREDIENT-B4D60DC23235ITX-INGREDIENT-4A425C01F056
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.22219
Jx
2.79642
Jy
2.79642
Bic
0.66894
Cic
1.23724
Phi
8.1
Sic
0.64235
Log D
5.185
Sc 0
11
Sc 1
10
Sc 2
10
Type
Other ingredients
Alog P
5.185
Chi 0
8.52709
Chi 1
5.27005
Chi 2
3.95028
In Ch I
InChI=1S/C11H24/c1-4-5-6-7-8-9-10-11(2)3/h11H,4-10H2,1-3H3
Mol Wt
156.313
Pmi X
10.9751
Cas Id
6975-98-0
Energy
-0.94
Sc 3 C
1
Sc 3 P
8
Smiles
CCCCCCCCC(C)C
Zagreb
40
37 Flag
37
Chi 3 C
0.40824
Chi 3 P
2.13502
Chi V 0
8.52709
Chi V 1
5.27005
Chi V 2
3.95028
C Count
11
Kappa 1
11
Kappa 2
8.1
Kappa 3
10
Mol Log P
4.393000000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
52.36
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.89805
In Ch Ikey
CNPVJWYWYZMPDS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
茵陈
Admet Bbb
1.449
Chi V 3 C
0.40824
Chi V 3 P
2.13502
Es Sum D O
0
Es Sum T N
0
E Adj Equ
72.1928
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
31.4321
Jurs Rasa
1
Jurs Rncg
0.107
Jurs Rncs
7.26238
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
384.751
Jurs Tasa
384.751
Jurs Tpsa
0
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
53.8124
Shadow Xz
45.9443
Shadow Yz
16.1041
Shadow Nu
3.54896
Tcm Name2
Artemisia capillaries
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia capillaries/structure/2-methyl-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
11
Kappa 2 Am
8.1
Kappa 3 Am
10
Num Hdonors
0
Num Chains
2
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
6.895
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-384.751
Jurs Dpsa 3
22.3739
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.61053
Jurs Fnsa 3
-0.05816
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
384.751
Jurs Pnsa 2
-234.902
Jurs Pnsa 3
-22.3739
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.034
Jurs Wnsa 2
-90.3789
Jurs Wnsa 3
-8.6084
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
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
10.034
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.903
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
5.185
Admet Ext Ppb
0.585346
Drug Likeness
0.479
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
3
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
24
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.2859
Shadow Xyfrac
0.65492
Shadow Xzfrac
0.75289
Shadow Yzfrac
0.69557
Strain Energy
0
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
156.188
Molecular Sasa
401.35
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.7163
Shadow Ylength
5.58332
Shadow Zlength
4.14665
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCC(C)C
Molecular Savol
338.19
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.0697
Admet Solubility
-4.563
Canonical Smiles
CCCCCCCCC(C)C
Herb Alias Names
6975-98-0Decane, 2-methyl-90622-57-4ISOUNDECANEIsopar GIsopar HShellsol K2-Methyl-Decane67167-66-2
Minimized Energy
-0.94
Molecular Weight
156.190
Molecular Volume
172.52
Molecular Weight
156.31
Num Macro Chains
0
Molecular Formula
C11H24
Molecular Formula
C11H24
Molecular Formula
C11H24
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
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
-4.49
Admet Ext Hepatotoxic
-7.69445
Admet Unknown Alog P98
0
Molecular Surface Area
219.62
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
8.60235
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0266
Admet Ext Ppb Applicability#Mdpvalue
0.999524
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.40631
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000286
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.479