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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54562
- Core Entity Id
- 97573
- Source Entity Count
- 1
- Preferred Name
- 4,6-Dimethyl Dodecane
- Name En
- Pubchem Id
- 162976965
- Smiles Canonical
- CCCCCC[C@@H](C)C[C@@H](C)CCC
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3880
- Inchikey
- FNUQJWPIADDMRS-UONOGXRCSA-N
- Inchi
- InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3/t13-,14+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.3490
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 218.1400
- Alogp
- 6.3490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,6-Dimethyl Dodecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,6-Dimethyl dodecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,6-Dimethyl dodecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
肉苁蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ROU CONG RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Desertliving Cistanche
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
肉苁蓉ROU CONG RONGDesertliving Cistanche
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN052400
Etcm Ingredient
4,6-Dimethyl dodecane
Itcmdb Generated
ITX-INGREDIENT-694D0977AF8BITX-INGREDIENT-8236CDBD230B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.75343
Jx
3.30167
Jy
3.30167
Bic
0.74408
Cic
1.05392
Phi
9.55102
Sic
0.72318
Log D
6.349
Sc 0
14
Sc 1
13
Sc 2
14
Type
Other ingredients
Alog P
6.349
Chi 0
10.8116
Chi 1
6.7019
Chi 2
5.08405
Pmi X
44.8959
Energy
-0.73
Sc 3 C
2
Sc 3 P
13
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
54
Chi 3 C
0.57735
Chi 3 P
3.13668
Chi V 0
10.8116
Chi V 1
6.7019
Chi V 2
5.08405
Kappa 1
14
Kappa 2
9.55102
Kappa 3
9.37278
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.111
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.90239
Is Chiral
0
Suppress
0
Tcm Name
肉苁蓉
Admet Bbb
1.808
Chi V 3 C
0.57735
Chi V 3 P
3.13668
Es Sum D O
0
Es Sum T N
0
E Adj Equ
109.466
E Adj Mag
134.606
Hba Count
0
Hbd Count
0
Iac Total
39.7053
Jurs Rasa
1
Jurs Rncg
0.0855
Jurs Rncs
5.80316
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
448.031
Jurs Tasa
448.031
Jurs Tpsa
0
Num Atoms
14
Num Bonds
13
Num Rings
0
Shadow Xy
61.2906
Shadow Xz
59.195
Shadow Yz
29.4519
Shadow Nu
2.36418
Tcm Name2
ROU CONG RONG
V Adj Equ
110.675
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/2517.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
14
Kappa 2 Am
9.55102
Kappa 3 Am
9.37278
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
9.416
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-448.031
Jurs Dpsa 3
26.369
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.76405
Jurs Fnsa 3
-0.05886
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
448.031
Jurs Pnsa 2
-342.318
Jurs Pnsa 3
-26.369
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
200.732
Jurs Wnsa 2
-153.369
Jurs Wnsa 3
-11.8142
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Desertliving Cistanche
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
11.352
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.897
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
6.349
Admet Ext Ppb
0.403728
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 Fragments
1
Num Hydrogens
30
Num Ring Bonds
0
Organic Count
14
Rad Of Gyration
3.67779
Shadow Xyfrac
0.53108
Shadow Xzfrac
0.54926
Shadow Yzfrac
0.60333
Strain Energy
1.21
Es Count Ss Ch2
8
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
198.235
Molecular Sasa
465.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9622
Shadow Ylength
7.23004
Shadow Zlength
6.75166
Admet Bbb Level
0
Molecular Savol
391.262
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.04649
Admet Solubility
-5.615
Minimized Energy
-1.94
Molecular Weight
198.230
Molecular Volume
218.14
Molecular Weight
198.388
Molecule Formula
C14H30
Num Macro Chains
0
Molecular Formula
C14H30
Molecular Formula
C14H30
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
13
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
-5.745
Admet Ext Hepatotoxic
-6.54287
Admet Unknown Alog P98
0
Molecular Surface Area
273.72
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
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
8.90444
Fda Maximum Daily Dose (Fdamdd)
0.083
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.526
Admet Ext Ppb Applicability#Mdpvalue
0.99788
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.7513
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999997
Quantitative Estimate Of Drug Likeness（Qed）
0.434