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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 373
- Core Entity Id
- 3582
- Source Entity Count
- 1
- Preferred Name
- 2,3,4-trimethylhexane
- Name En
- Pubchem Id
- 13533
- Smiles Canonical
- CC[C@H](C)[C@H](C)C(C)C
- Molecular Formula
- C9H20
- Molecular Weight
- 128.2590
- Inchikey
- RUTNOQHQISEBGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
- Isomeric Smiles
- CCC(C)C(C)C(C)C
- Cas Id
- 921-47-1
- Ob Score
- 38.9050
- Mol Logp
- 3.3246
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5470
- Polar Surface Area
- 0.0000
- Molecular Volume
- 144.7400
- Alogp
- 3.8640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3,4-Trimethyl-Hexane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,4-TRIMETHYLHEXANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4-TRIMETHYLHEXANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,4-Trimethylhexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,4-trimethyl-hexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4-trimethyl-hexane
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
2,3,4-TRIMETHYLHEXANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4-trimethyl-hexane
Role
alias
Source
HERB_v2
Preferred
No
Name
921-47-1
Role
alias
Source
HERB_v2
Preferred
No
Name
921-47-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006242755
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006242755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20818487
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID20818487
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50870795
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50870795
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 213-066-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 213-066-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, 2,3,4-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexane, 2,3,4-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00010714
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00010714
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3,4-Trimethyl-Hexane山楂SHAN ZHAChinese Hawthorn921-47-1AKOS006242755DTXCID20818487DTXSID50870795EINECS 213-066-2Hexane, 2,3,4-trimethyl-NS00010714
Cross References
Trusted external identifiers retained for this final record.
Cas
921-47-1
Herb
HBIN003899HBIN003900
Npass
NPC189415
Tcmid
2194742499
Tcmsp
MOL005844
Sym Map
SMIT07544SMIT20485
Pub Chem
13533
Tcmbank
TCMBANKIN052586TCMBANKIN060650
Etcm Ingredient
2,3,4-TRIMETHYLHEXANE
Itcmdb Generated
ITX-INGREDIENT-7E080D7D51A2ITX-INGREDIENT-B1BB68B96C13ITX-INGREDIENT-CD4DDF511801
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.28103
Jx
3.57583
Jy
3.57583
Bic
0.76034
Cic
0.88888
Phi
3.91999
Sic
0.71958
Log D
3.864
Sc 0
9
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
3.864
Chi 0
7.43915
Chi 1
4.09142
Chi 2
3.48866
In Ch I
InChI=1S/C9H20/c1-6-8(4)9(5)7(2)3/h7-9H,6H2,1-5H3
Mol Wt
128.259
Pmi X
35.8325
Cas Id
921-47-1
Energy
4.22
Sc 3 C
3
Sc 3 P
10
Smiles
C([H])([H])([H])C([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]CCC(C)C(C)C(C)C
Zagreb
36
Chi 3 C
0.76148
Chi 3 P
2.59308
Chi V 0
7.43915
Chi V 1
4.09142
Chi V 2
3.48866
Kappa 1
9
Kappa 2
3.92
Kappa 3
2.88
Mol Log P
3.324600000000002
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
43.054
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
0
Iac Mean
0.89357
In Ch Ikey
RUTNOQHQISEBGT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
38.90538.9054138.90541032
Suppress
0
Tcm Name
山楂
Admet Bbb
1.04
Chi V 3 C
0.76148
Chi V 3 P
2.59308
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
25.9136
Jurs Rasa
1
Jurs Rncg
0.13213
Jurs Rncs
8.32936
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
305.531
Jurs Tasa
305.531
Jurs Tpsa
0
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
41.6998
Shadow Xz
32.6537
Shadow Yz
25.463
Shadow Nu
1.83774
Tcm Name2
SHAN ZHA
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/8615.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
9
Kappa 2 Am
3.92
Kappa 3 Am
2.88
Num Hdonors
0
Num Chains
4
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
11.556
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.531
Jurs Dpsa 3
18.4534
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.49267
Jurs Fnsa 3
-0.0604
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
305.531
Jurs Pnsa 2
-150.523
Jurs Pnsa 3
-18.4534
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
93.349
Jurs Wnsa 2
-45.9895
Jurs Wnsa 3
-5.63809
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
1.318
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.624
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
3.864
Admet Ext Ppb
-0.852147
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
5
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
20
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
1.55043
Shadow Xyfrac
0.60304
Shadow Xzfrac
0.66185
Shadow Yzfrac
0.67671
Strain Energy
0.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
128.157
Molecular Sasa
332.405
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.52194
Shadow Ylength
7.26209
Shadow Zlength
5.18133
Admet Bbb Level
0
Isomeric Smiles
CCC(C)C(C)C(C)C
Molecular Savol
280.241
Molecule Weight
128.29
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.34989
Admet Solubility
-3.759
Canonical Smiles
CCC(C)C(C)C(C)C
Herb Alias Names
921-47-1Hexane, 2,3,4-trimethyl-EINECS 213-066-22,3,4-trimethyl-hexaneDTXSID50870795Hexane, 2,3,4trimethylDTXCID20818487AKOS006242755NS00010714
Minimized Energy
3.57
Molecular Weight
128.160
Molecular Volume
144.74
Molecular Weight
128.25 g/mol128.255
Num Macro Chains
0
Molecular Formula
C9H20
Molecular Formula
C9H20
Molecular Formula
C9H20
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.618
Admet Ext Hepatotoxic
-3.6404
Admet Unknown Alog P98
0
Molecular Surface Area
188.49
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
7.25338
Fda Maximum Daily Dose (Fdamdd)
0.030
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9063
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.06111
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003605
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.547