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Herb: 10Ingredient: 1Target: 3Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2227
- Core Entity Id
- 5664
- Source Entity Count
- 1
- Preferred Name
- Methylheptane
- Name En
- Pubchem Id
- 11594
- Smiles Canonical
- CCCCCC(C)C
- Molecular Formula
- C8H18
- Molecular Weight
- 114.2320
- Inchikey
- JVSWJIKNEAIKJW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
- Isomeric Smiles
- CCCCCC(C)C
- Cas Id
- Ob Score
- 28.6520
- Mol Logp
- 3.2227
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4920
- Polar Surface Area
- 0.0000
- Molecular Volume
- 128.6200
- Alogp
- 3.8160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-Heptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methylheptane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylheptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylheptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methylheptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylheptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylheptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylheptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-methyl-heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
28777-67-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
28777-67-5
Role
alias
Source
HERB_v2
Preferred
No
Name
592-27-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-27-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DIMETHYLHEXANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIMETHYLHEXANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexane, dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-24844
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-24844
Role
alias
Source
itcmdb_public
Preferred
No
Name
YU6SU8CCVB
Role
alias
Source
HERB_v2
Preferred
No
Name
YU6SU8CCVB
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-Heptane2-Methylheptane山楂SHAN ZHAChinese Hawthorn28777-67-5592-27-8DIMETHYLHEXANEHeptane, 2-methyl-Hexane, dimethyl-NSC-24844YU6SU8CCVB
Cross References
Trusted external identifiers retained for this final record.
Cas
592-27-8
Herb
HBIN006062HBIN006063HBIN035257
Npass
NPC206987NPC55184
Tcmid
144743538638542
Tcmsp
MOL004589
Sym Map
SMIT06479SMIT20678SMIT20686
Pub Chem
11594
Tcmbank
TCMBANKIN056597TCMBANKIN060850
Etcm Ingredient
2-Methylheptane
Itcmdb Generated
ITX-INGREDIENT-06DED45BE483ITX-INGREDIENT-108BBF26542FITX-INGREDIENT-9B200BFAFF42ITX-INGREDIENT-F7574C86DF3C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.5
Jx
2.71584
Jy
2.71584
Bic
0.89051
Cic
0.5
Phi
5.14285
Sic
0.83333
Log D
3.816
Sc 0
8
Sc 1
7
Sc 2
7
Type
Other ingredients
Alog P
3.816
Chi 0
6.40577
Chi 1
3.77005
Chi 2
2.88962
In Ch I
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
Mol Wt
114.232
Pmi X
9.62247
Energy
-0.61
Sc 3 C
1
Sc 3 P
5
Smiles
C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CCCCCC(C)C
Zagreb
28
Chi 3 C
0.40824
Chi 3 P
1.38502
Chi V 0
6.40577
Chi V 1
3.77005
Chi V 2
2.88962
Kappa 1
8
Kappa 2
5.14285
Kappa 3
7.19999
Mol Log P
3.222700000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
38.557
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.89049
In Ch Ikey
JVSWJIKNEAIKJW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.65228.6523336628.652334
Suppress
0
Tcm Name
山楂
Admet Bbb
1.026
Chi V 3 C
0.40824
Chi V 3 P
1.38502
Es Sum D O
0
Es Sum T N
0
E Adj Equ
42.2929
E Adj Mag
53.303
Hba Count
0
Hbd Count
0
Iac Total
23.1528
Jurs Rasa
1
Jurs Rncg
0.14486
Jurs Rncs
9.86675
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
304.565
Jurs Tasa
304.565
Jurs Tpsa
0
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
39.9915
Shadow Xz
33.5866
Shadow Yz
15.8447
Shadow Nu
2.69499
Tcm Name2
SHAN ZHA
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/5696.mol2
Reference
2
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
8
Kappa 2 Am
5.14285
Kappa 3 Am
7.19999
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
6.825
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.565
Jurs Dpsa 3
18.1183
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.45098
Jurs Fnsa 3
-0.05949
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
304.565
Jurs Pnsa 2
-137.352
Jurs Pnsa 3
-18.1183
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
92.7596
Jurs Wnsa 2
-41.8325
Jurs Wnsa 3
-5.51819
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Hawthorn
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
5.604
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.904
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
3.816
Admet Ext Ppb
0.439188
Drug Likeness
0.492
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
18
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
2.2082
Shadow Xyfrac
0.65203
Shadow Xzfrac
0.7567
Shadow Yzfrac
0.69622
Strain Energy
0
Es Count Ss Ch2
4
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
114.141
Molecular Sasa
327.01
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.937
Shadow Ylength
5.60785
Shadow Zlength
4.05825
Admet Bbb Level
0
Isomeric Smiles
CCCCCC(C)C
Molecular Savol
276.655
Molecule Weight
114.26
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04739
Admet Solubility
-3.449
Canonical Smiles
CCCCCC(C)C
Herb Alias Names
592-27-8Heptane, 2-methyl-2-methyl-heptaneMethylheptaneYU6SU8CCVB28777-67-5NSC-24844Hexane, dimethyl-DIMETHYLHEXANE
Minimized Energy
-0.61
Molecular Weight
114.140
Molecular Volume
128.62
Molecular Weight
114.229114.23 g/mol
Num Macro Chains
0
Molecular Formula
C8H18
Molecular Formula
C8H18
Molecular Formula
C8H18
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.806
Admet Ext Hepatotoxic
-6.09741
Admet Unknown Alog P98
0
Molecular Surface Area
167.37
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.51658
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.409
Admet Ext Ppb Applicability#Mdpvalue
0.9997
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.16682
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001195
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.492