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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3643
- Core Entity Id
- 7235
- Source Entity Count
- 1
- Preferred Name
- Undecane,3,6-dimethyl
- Name En
- Pubchem Id
- 86539
- Smiles Canonical
- CCCCC[C@H](C)CC[C@@H](C)CC
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- WLUQEGDKTQZXBV-QWHCGFSZSA-N
- Inchi
- InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3
- Isomeric Smiles
- CCCCCC(C)CCC(C)CC
- Cas Id
- Ob Score
- 12.8460
- Mol Logp
- 5.0291
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4640
- Polar Surface Area
- 0.0000
- Molecular Volume
- 203.7400
- Alogp
- 5.8930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Undecane, 3,6-Dimethyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,6-Dimethyl-Undecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6-Dimethyl-undecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6-Dimethylundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,6-dimethyl-undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,6-dimethyl-undecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecane, 3,6-Dimethyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Undecane, 3,6-dimethyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Undecane,3,6-dimethyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecane,3,6-dimethyl
Role
preferred
Source
HERB_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
Name
17301-28-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17301-28-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Dimethylundecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-Dimethylundecane
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7058624
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7058624
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00096226
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00096226
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 3,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecane, 3,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Undecane, 3,6-Dimethyl3,6-Dimethyl-Undecane3,6-Dimethylundecane肉苁蓉ROU CONG RONGDesertliving Cistanche17301-28-9DTXSID7058624NS00096226Undecane, 3,6-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
17301-28-9
Herb
HBIN007726HBIN047530
Npass
NPC318802
Tcmid
6421
Tcmsp
MOL005388
Sym Map
SMIT07158SMIT21041
Pub Chem
8653996566694
Tcmbank
TCMBANKIN052401TCMBANKIN060852
Etcm Ingredient
3,6-Dimethylundecane
Itcmdb Generated
ITX-INGREDIENT-18C83E783682ITX-INGREDIENT-8D857876CE64ITX-INGREDIENT-D416563DF4B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.71929
Jx
3.2379
Jy
3.2379
Bic
0.75852
Cic
0.98114
Phi
8.59171
Sic
0.73485
Log D
5.893
Sc 0
13
Sc 1
12
Sc 2
13
Type
Other ingredients
Alog P
5.893
Chi 0
10.1044
Chi 1
6.2019
Chi 2
4.69172
In Ch I
InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3InChI=1S/C13H28/c1-5-7-8-9-13(4)11-10-12(3)6-2/h12-13H,5-11H2,1-4H3/t12-,13+/m0/s1
Mol Wt
184.367
Pmi X
80.0578
Energy
-1.85
Sc 3 C
2
Sc 3 P
12
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([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])[H]CCCCCC(C)CCC(C)CC
Zagreb
50
Chi 3 C
0.57735
Chi 3 P
3.14966
Chi V 0
10.1044
Chi V 1
6.2019
Chi V 2
4.69172
Kappa 1
13
Kappa 2
8.59171
Kappa 3
8.33333
Mol Log P
5.029100000000005
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
61.51
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
0.90117
In Ch Ikey
WLUQEGDKTQZXBV-QWHCGFSZSA-NWLUQEGDKTQZXBV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
12.84612.84635712.84635739
Suppress
0
Tcm Name
肉苁蓉
Admet Bbb
1.667
Chi V 3 C
0.57735
Chi V 3 P
3.14966
Es Sum D O
0
Es Sum T N
0
E Adj Equ
98.1059
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
36.948
Jurs Rasa
1
Jurs Rncg
0.09189
Jurs Rncs
6.32582
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
424.12
Jurs Tasa
424.12
Jurs Tpsa
0
Num Atoms
13
Num Bonds
12
Num Rings
0
Shadow Xy
62.998
Shadow Xz
41.2527
Shadow Yz
26.5158
Shadow Nu
3.06944
Tcm Name2
ROU CONG RONG
V Adj Equ
99.6227
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2544.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
13
Kappa 2 Am
8.59171
Kappa 3 Am
8.33333
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
9.368
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-424.12
Jurs Dpsa 3
24.9529
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.7109
Jurs Fnsa 3
-0.05884
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
424.12
Jurs Pnsa 2
-301.507
Jurs Pnsa 3
-24.9529
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
179.878
Jurs Wnsa 2
-127.875
Jurs Wnsa 3
-10.583
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
9.901
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
5.893
Admet Ext Ppb
1.03505
Drug Likeness
0.464
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
28
Num Ring Bonds
0
Organic Count
13
Rad Of Gyration
2.7765
Shadow Xyfrac
0.57602
Shadow Xzfrac
0.76556
Shadow Yzfrac
0.74418
Strain Energy
0.03
Es Count Ss Ch2
7
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
184.219
Molecular Sasa
441.217
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8607
Shadow Ylength
8.50391
Shadow Zlength
4.1899
Admet Bbb Level
0
Isomeric Smiles
CCCCCC(C)CCC(C)CCCCCCC[C@@H](C)CC[C@@H](C)CC
Molecular Savol
370.751
Molecule Weight
184.41
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.84789
Admet Solubility
-5.259
Canonical Smiles
CCCCCC(C)CCC(C)CC
Herb Alias Names
3,6-Dimethylundecane17301-28-9Undecane, 3,6-dimethyl-Undecane,3,6-dimethyl-3,6-Dimethylundecane #DTXSID7058624NS00096226
Minimized Energy
-1.88
Molecular Weight
184.220
Molecular Volume
203.74
Molecular Weight
184.36184.361
Num Macro Chains
0
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.186
Admet Ext Hepatotoxic
-6.11523
Admet Unknown Alog P98
0
Molecular Surface Area
256.3
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
8.70765
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1539
Admet Ext Ppb Applicability#Mdpvalue
0.999179
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.55445
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000211
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999999
Quantitative Estimate Of Drug Likeness（Qed）
0.464