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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6918
- Core Entity Id
- 10870
- Source Entity Count
- 1
- Preferred Name
- 5-ethyl-2-methylheptane
- Name En
- Pubchem Id
- 26056
- Smiles Canonical
- CCC(CC)CCC(C)C
- Molecular Formula
- C10H22
- Molecular Weight
- 142.2860
- Inchikey
- DGEMPTLPTFNEHJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22/c1-5-10(6-2)8-7-9(3)4/h9-10H,5-8H2,1-4H3
- Isomeric Smiles
- CCC(CC)CCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8588
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5470
- Polar Surface Area
- 0.0000
- Molecular Volume
- 159.4900
- Alogp
- 4.5240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Ethyl-2-Methylheptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-Ethyl-2-methylheptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-ethyl-2-methylheptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-ethyl-2-methylheptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-ethyl-2-methylheptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13475-78-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
13475-78-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-5-ethylheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-5-ethylheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethyl-2-methyl-heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethyl-2-methyl-heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3-ethylheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3-ethylheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
DGEMPTLPTFNEHJ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
DGEMPTLPTFNEHJ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40158933
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40158933
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 3-ethyl-6-methyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 3-ethyl-6-methyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptane, 5-ethyl-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptane, 5-ethyl-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000609
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000609
Role
alias
Source
itcmdb_public
Preferred
No
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
Aliases
Additional names normalized into the restored final schema.
13475-78-02-Methyl-5-ethylheptane5-ethyl-2-methyl-heptane6-Methyl-3-ethylheptaneDGEMPTLPTFNEHJ-UHFFFAOYSA-NDTXSID40158933Heptane, 3-ethyl-6-methylHeptane, 5-ethyl-2-methyl-LMFA11000609山楂SHAN ZHAChinese Hawthorn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011541
Npass
NPC38878
Tcmid
7463
Sym Map
SMIT21702
Pub Chem
26056
Tcmbank
TCMBANKIN035528TCMBANKIN050779
Etcm Ingredient
5-Ethyl-2-methylheptane
Itcmdb Generated
ITX-INGREDIENT-4BF98BF968E2ITX-INGREDIENT-9A14F278D8BBITX-INGREDIENT-974292289715
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.52192
Jx
3.25553
Jy
3.25553
Bic
0.79557
Cic
0.8
Phi
5.76
Sic
0.75917
Log D
4.524
Sc 0
10
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
4.524
Chi 0
7.98312
Chi 1
4.7019
Chi 2
3.65371
In Ch I
InChI=1S/C10H22/c1-5-10(6-2)8-7-9(3)4/h9-10H,5-8H2,1-4H3
Mol Wt
142.286
Pmi X
27.3264
Energy
3.65
Sc 3 C
2
Sc 3 P
9
Smiles
CCC(CC)CCC(C)C
Zagreb
38
Chi 3 C
0.61237
Chi 3 P
2.30696
Chi V 0
7.98312
Chi V 1
4.7019
Chi V 2
3.65371
Kappa 1
10
Kappa 2
5.76
Kappa 3
5.53086
Mol Log P
3.858800000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
47.707
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.89603
In Ch Ikey
DGEMPTLPTFNEHJ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山楂
Admet Bbb
1.244
Chi V 3 C
0.61237
Chi V 3 P
2.30696
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
28.6732
Jurs Rasa
1
Jurs Rncg
0.11802
Jurs Rncs
6.89853
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
345.141
Jurs Tasa
345.141
Jurs Tpsa
0
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
45.9421
Shadow Xz
38.6106
Shadow Yz
23.7423
Shadow Nu
2.07638
Tcm Name2
SHAN ZHA
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/2945.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
10
Kappa 2 Am
5.76
Kappa 3 Am
5.53086
Num Hdonors
0
Num Chains
3
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
9.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-345.141
Jurs Dpsa 3
20.5797
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.55135
Jurs Fnsa 3
-0.05963
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
345.141
Jurs Pnsa 2
-190.292
Jurs Pnsa 3
-20.5797
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
119.122
Jurs Wnsa 2
-65.6777
Jurs Wnsa 3
-7.1029
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
5.572
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.877
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
4.524
Admet Ext Ppb
-1.24734
Drug Likeness
0.547
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
4
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
2.39803
Shadow Xyfrac
0.61925
Shadow Xzfrac
0.66262
Shadow Yzfrac
0.66448
Strain Energy
0.45
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
142.172
Molecular Sasa
366.877
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9995
Shadow Ylength
6.74482
Shadow Zlength
5.29742
Admet Bbb Level
0
Isomeric Smiles
CCC(CC)CCC(C)C
Molecular Savol
309.215
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.85726
Admet Solubility
-4.168
Canonical Smiles
CCC(CC)CCC(C)C
Herb Alias Names
Heptane, 5-ethyl-2-methyl-13475-78-05-ethyl-2-methyl-heptane2-Methyl-5-ethylheptane6-Methyl-3-ethylheptaneHeptane, 3-ethyl-6-methylDTXSID40158933DGEMPTLPTFNEHJ-UHFFFAOYSA-NLMFA11000609
Minimized Energy
3.2
Molecular Weight
142.170
Molecular Volume
159.49
Molecular Weight
142.28 g/mol
Num Macro Chains
0
Molecular Formula
C10H22
Molecular Formula
C10H22
Molecular Formula
C10H22
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.517
Admet Ext Hepatotoxic
-3.55919
Admet Unknown Alog P98
0
Molecular Surface Area
204.05
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
7.46418
Fda Maximum Daily Dose (Fdamdd)
0.016
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3482
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.16763
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00137
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.547